1,2-Ethanedithiol 540-63-6 wiki

1. Names and Identifiers

: 1.1 Name; 1,2-Ethanedithiol; 1.2 Synonyms; 1,2- B twoMercaptan 1,2-Dimercaptoethane 1,2-Dithioethane 1,2-Dithiolethane 1,2-Ethylenedithiol 2-Mercaptoethanethiol a-Ethylene dimercaptan Dithioethylene glycol Dithioethyleneglycol Dithioglycol EDT Ethan-1,2-dithiol ethane-1,2-dithiol Ethylene dimercaptan Ethylene dithioglycol Ethylene glycol, dithio- Ethylene Mercaptan Ethylenedimercaptan ethylenedithioglycol Ethylenedithiol ethylhydropersulfide NSC 60481 s-Ethylene dimercaptan; View all

1.3 CAS No.: 540-63-6

1.4 CID: 10902

1.5 EINECS(EC#): 208-752-3

1.6 Molecular Formula: C2H6S2 (isomer)

1.7 Inchi: InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2

1.8 InChIkey: VYMPLPIFKRHAAC-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CS)S

1.10 Isomers Smiles: C(CS)S

2. Properties

2.1 Density: 1.123

2.1 Melting point: -41℃

2.1 Boiling point: 144-146℃

2.1 Refractive index: 1.558

2.1 Flash Point: 50℃

2.2 Precise Quality: 93.99110

2.2 PSA: 77.60000

2.2 logP: 0.84600

2.2 VaporDensity: >1 (vs air)

2.3 Appearance: Clear colorless solid

2.4 Storage: Air Sensitive. Store under Argon. Ambient temperatures.

2.5 Chemical Properties: Clear colorless solid

2.6 Physical Properties: 1, 2-ethanedithiol (C2H6S2) has a molecular weight of 94.19 g/mol, a monoisotopic mass of 93.991 g/mol and an exact mass of 93.991 g/mol. It has a heavy atom count of 4, a topographical surface area of 2 A^2, and a complexity of 6. EDT has a hydrogen bond donor and acceptor count of 2 and 2 respectively.EDT gas a boiling point of 146 deg C at 760 mm Hg and a melting point of -41.2 °C. It dissolves in benzene, acetone, ether, ethanol and oxygenated solvents, while it is sparingly soluble in alkali. EDT dissolves in water at 1.12X10+4 mg/L at 25 deg C (est).1,2-ethanedithiol has an extrapolated vapor pressure of 5.61 mm Hg at 25 deg C. When heated, EDT decomposes to emit toxic fumes comprising of sulfur oxides. Its odor is mild at 31 ppb and it gets more noticeable at 5.6 ppm.

2.7 Color/Form: Liquid

2.8 Decomposition: When heated to decomposition it emits very toxic fumes of /sulfur oxides/.

2.9 Odor Threshold: Its odor is very faint at 31 ppb and easily noticeable at 5.6 ppm.

2.10 Physical: Liquid

2.11 pKa: pK1:8.96;pK2:10.54 (25°C)

2.12 Water Solubility: insoluble

2.13 Spectral Properties: Index of refraction: 1.5589 at 20 deg C/D
IR: 15284 (Sadtler Research Laboratories Prism Collection)
1H NMR: 18398 (Sadtler Research Laboratories Spectral Collection)
MASS: 63756 (NIST/EPA/MSDC Mass Sectral Database, 1990 version)

2.14 Stability: Stable. Flammable. Incompatible with oxidizing agents, bases, reducing agents, alkali metals.

2.15 StorageTemp: Store at 0-5°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 211 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (92.42%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (24.17%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (75.83%): Harmful if swallowed [Warning Acute toxicity, oral]
H310 (11.85%): Fatal in contact with skin [Danger Acute toxicity, dermal]
H312 (13.74%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H319 (12.32%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H330 (15.64%): Fatal if inhaled [Danger Acute toxicity, inhalation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P262, P264, P270, P271, P280, P284, P301+P310, P301+P312, P302+P350, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P320, P321, P322, P330, P337+P313, P361, P363, P370+P378, P403+P233, P403+P235, P405, and P501; View all

3.2 Methods of Manufacturing: Prepared by reacting ethanol;, thiourea; and ethylene dibromide; and subsequent alkaline hydrolysis of the ethylenediisothiuronium bromide;.

4. Safety and Handling

4.1 Symbol: GHS02;GHS06;

4.1 Hazard Codes: T

4.1 Signal Word: DANGER

4.1 Risk Statements: R10;R21;R23/25

4.1 Safety Statements: S16;S26;S36/37/39;S45

4.1 Packing Group: III

4.1 Octanol/Water Partition Coefficient: log Kow = 1.21 (est)

4.2 Hazard Class: 3

4.2 Hazard Declaration: H226; H301; H310; H319; H330

4.2 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.3 RIDADR: UN 3071

4.3 Safety Profile: Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of SOx. See also MERCAPTANS . 1,2-Ethanedithiol Preparation Products And Raw materials Raw materials

4.4 WGK Germany: 3

4.4 RTECS: KI3325000

4.4 Report

The 1,2-Ethanedithiol, with the?CAS registry number 540-63-6, has the IUPAC name of ethane-1,2-dithiol. As to its usage, it is usually used as building block in organic synthesis and an excellent ligand for metal ions. And its product categories are including Phenoles and thiophenoles; Other Reagents; thiol Flavor; Chemistry.

The physical properties of this chemical are as below: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.82; (6)ACD/BCF (pH 7.4): 5.76; (7)ACD/KOC (pH 5.5): 122.84; (8)ACD/KOC (pH 7.4): 121.56; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.6; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 27.1 cm³; (15)Molar Volume: 89.6 cm³; (16)Polarizability: 10.74×10^-24 cm³; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.05 g/cm³; (19)Flash Point: 44.4 °C; (20)Enthalpy of Vaporization: 37.93 kJ/mol; (21)Boiling Point: 144.3 °C at 760 mmHg; (22)Vapour Pressure: 6.45 mmHg at 25°C; (23)Exact Mass: 93.991092; (24)MonoIsotopic Mass: 93.991092; (25)Topological Polar Surface Area: 2; (26)Heavy Atom Count: 4; (27)Complexity: 6.

Use of this chemical: 1,2-Ethanedithiol could react with diketene to produce 1,2-bis-(4-oxo-oxetan-2-ylmethylsulfanyl)-ethane, with the following condition: reagent: cyclohexane azoisobutyronitrile; other condition: unter Bestrahlung mit UV-Licht.

Production method of this chemical: [1,3]dithiolane-2-thione could react to produce 1,2-Ethanedithiol, with the following condition: reagent: LAH; solvent: tetrahydrofuran; yield: 86 %.

?
When you are dealing with this chemical, you should be much more cautious. For one thing, it is harmful which may cause damage to health. For another thing, it is toxic which at low levels cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be very toxic. In addition, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.

Therefore, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). Then while store it, keep the container tightly closed and in a well-ventilated place, away from sources of ignition - No smoking.?

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(CS)S
(2)InChI: InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
(3)InChIKey: VYMPLPIFKRHAAC-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	50mg/kg (50mg/kg)	?	European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982.
mouse	LD50	intravenous	56200ug/kg (56.2mg/kg)	?	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02101,
mouse	LD50	oral	342mg/kg (342mg/kg)	?	Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. ?

View all

4.5 Safety: Hazard Codes:T,Xn,F
Risk Statements:10-23/24/25-23/25-21-36-23-21/22-36/37/38-20/21/22
10:Flammable
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
23/25:Toxic by inhalation and if swallowed
21:Harmful in contact with skin
36:Irritating to the eyes
23:Toxic by inhalation
21/22:Harmful by inhalation, in contact with skin and if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:36/37/39-45-26-16-36/37-36-7/9
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
16:Keep away from sources of ignition - No smoking
36/37:Wear suitable protective clothing and gloves
36:Wear suitable protective clothing
7/9:Keep container tightly closed and in a well-ventilated place
RIDADR:UN 3071 6.1/PG 2
WGK Germany:3
HazardClass:3
PackingGroup:III
HS Code:29309070
Hazardous Substances Data:540-63-6(Hazardous Substances Data); View all

4.6 Specification

The 1,2-Ethanedithiol, with the?CAS registry number 540-63-6, has the IUPAC name of ethane-1,2-dithiol. As to its usage, it is usually used as building block in organic synthesis and an excellent ligand for metal ions. And its product categories are including Phenoles and thiophenoles; Other Reagents; thiol Flavor; Chemistry.

The physical properties of this chemical are as below: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.82; (6)ACD/BCF (pH 7.4): 5.76; (7)ACD/KOC (pH 5.5): 122.84; (8)ACD/KOC (pH 7.4): 121.56; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.6; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 27.1 cm³; (15)Molar Volume: 89.6 cm³; (16)Polarizability: 10.74×10^-24 cm³; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.05 g/cm³; (19)Flash Point: 44.4 °C; (20)Enthalpy of Vaporization: 37.93 kJ/mol; (21)Boiling Point: 144.3 °C at 760 mmHg; (22)Vapour Pressure: 6.45 mmHg at 25°C; (23)Exact Mass: 93.991092; (24)MonoIsotopic Mass: 93.991092; (25)Topological Polar Surface Area: 2; (26)Heavy Atom Count: 4; (27)Complexity: 6.

Use of this chemical: 1,2-Ethanedithiol could react with diketene to produce 1,2-bis-(4-oxo-oxetan-2-ylmethylsulfanyl)-ethane, with the following condition: reagent: cyclohexane azoisobutyronitrile; other condition: unter Bestrahlung mit UV-Licht.

Production method of this chemical: [1,3]dithiolane-2-thione could react to produce 1,2-Ethanedithiol, with the following condition: reagent: LAH; solvent: tetrahydrofuran; yield: 86 %.

?
When you are dealing with this chemical, you should be much more cautious. For one thing, it is harmful which may cause damage to health. For another thing, it is toxic which at low levels cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be very toxic. In addition, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.

Therefore, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). Then while store it, keep the container tightly closed and in a well-ventilated place, away from sources of ignition - No smoking.?

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(CS)S
(2)InChI: InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
(3)InChIKey: VYMPLPIFKRHAAC-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	50mg/kg (50mg/kg)	?	European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982.
mouse	LD50	intravenous	56200ug/kg (56.2mg/kg)	?	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02101,
mouse	LD50	oral	342mg/kg (342mg/kg)	?	Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. ?

View all

4.7 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: KI3325000

CHEMICAL NAME :: 1,2-Ethanedithiol

CAS REGISTRY NUMBER :: 540-63-6

BEILSTEIN REFERENCE NO. :: 0505946

LAST UPDATED :: 199710

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C2-H6-S2

MOLECULAR WEIGHT :: 94.20

WISWESSER LINE NOTATION :: SH2SH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 342 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 3,249,1980

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 50 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 17,235,1982

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 56200 ug/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02101

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Predict 1H proton NMR

IR : liquid film

Mass

7. Synthesis Route

540-63-6Total: 36 Synthesis Route

822-38-8 17 Suppliers

540-63-6 170 Suppliers

Literatures:
Jordis, Ulrich; Rudolf, Manfred Phosphorus and Sulfur and the Related Elements, 1984 , vol. 19, p. 279 - 284
Yield: ~86%

106-93-4 150 Suppliers

540-63-6 170 Suppliers

Literatures:
Chemische Berichte, , vol. 20, p. 461 Chemische Berichte, , vol. 21, p. 1476 Journal of the American Chemical Society, , vol. 44, p. 635
Yield: ~%

107-06-2 170 Suppliers

540-63-6 170 Suppliers

Literatures:
Journal of the Chemical Society, , p. 594 US2436137 , ; Journal of the American Chemical Society, , vol. 55, p. 780
Yield: ~%

View all

8. Other Information

8.0 Usage: 1,2-Ethanedithiol is used as a reagent in organic synthesis to convert carbonyl compounds to thioacetals (1,3-dithiolanes). It replaces the toxic reagent arsenic tirchloride, which is involved in the synthesis of membrane-permeant fluorogenic biarsenicals from precursor dyes fluorescein and resorufin. It acts bidendate ligand to form complexes with metal ions.

9. Computational chemical data

Molecular Weight: 94.19g/mol
Molecular Formula: C₂H₆S₂
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 93.99109254
Monoisotopic Mass: 93.99109254
Complexity: 6
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 2
Heavy Atom Count: 4
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAACEQACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

How Does 1,2-Ethanedithiol Enhance Green-Light Emitting Diodes? Jul 14 2024
General Description 1,2-Ethanedithiol enhances the performance of green-light emitting diodes (LEDs) by increasing luminance and luminous efficiency. It passivates intra-gap defect states in quantum d..
What are the background technologies for synthesizing 1,2-Ethanedithiol? Dec 20 2022
Currently, there are several methods for synthesizing 1,2-Ethanedithiol: Method 1: Sodium Hydrosulfide Method RX+NaSH — RSH The Biswell process [Process For Producing Mercaptans[P]. US :2436137. 1948..
How is 1,2-Ethanedithiol produced as a pharmaceutical intermediate? May 30 2022
The pharmaceutical intermediate 1,2-Ethanedithiol is widely used in the industry, and many drugs require 1,2-Ethanedithiol as a pharmaceutical intermediate for production. So, how is 1,2-Ethanedithiol..
What is 1,2-Ethanedithiol? Nov 15 2020
1,2-Ethanedithiol, also known as HSCH2CH2SH, is a chemical compound with the molecular formula C2H6S2 and a molecular weight of 94.20. It is commonly used as a reagent in various chemical reactions. T..

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