3D Mol Similar

Isopropyl isothiocyanate

: Iupac Name：2-isothiocyanatopropane; CAS No.: 2253-73-8; Molecular Weight：101.167; Modify Date.: 2022-11-29 09:29; Introduction:
Isopropyl isothiocyanate, with the chemical formula C4H7NS and CAS registry number 2253-73-8, is a compound known for its applications in organic synthesis. This colorless liquid is characterized by its isothiocyanate functional group, which consists of a sulfur atom bonded to a carbon atom, which is further bonded to an isopropyl group. Isopropyl isothiocyanate is commonly used as a reagent in various chemical reactions, such as the synthesis of isothiocyanate derivatives and the preparation of thioureas. It is also utilized in the pharmaceutical industry for the synthesis of biologically active compounds. Isopropyl isothiocyanate exhibits a pungent odor and should be handled with care due to its potential irritant properties. Overall, Isopropyl isothiocyanate plays a crucial role in organic chemistry, offering a versatile platform for the introduction of isothiocyanate functionality into different molecules.
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1. Names and Identifiers

: 1.1 Name; Isopropyl isothiocyanate; 1.2 Synonyms; 2-Isothiocyanatopropane 2-ISOTHIOCYANATO-PROPANE 2-Propyl isothiocyanate IPNCS Isopropyl isothiocya ISOPROPYL ISOTHIOCYANATE Isothiocyanato-2-propane ISOTHIOCYANIC ACID ISOPROPYL ESTER Isothiocyanic acid, isopropyl ester Propane, 2-isothiocyanato- Putranjivin Putranjivine; View all

1.3 CAS No.: 2253-73-8

1.4 CID: 75263

1.5 EINECS(EC#): 218-851-3

1.6 Molecular Formula: C4H7NS (isomer)

1.7 Inchi: InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

1.8 InChIkey: VHBFEIBMZHEWSX-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)N=C=S

1.10 Isomers Smiles: CC(C)N=C=S

2. Properties

2.1 Density: 0.948

2.1 Melting point: 168-170 °C

2.1 Boiling point: 136-137℃

2.1 Refractive index: 1.491

2.1 Flash Point: 40℃

2.1 Precise Quality: 101.03000

2.1 PSA: 44.45000

2.1 logP: 1.49760

2.1 Appearance: Colourless liquid; Penetrating mustard-like aroma

2.2 Storage: Moisture Sensitive. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: Colorless liquid

2.4 Water Solubility: Miscible with methanol. Hydrolyzes in water.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (92.59%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (11.11%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (88.89%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (88.89%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (85.19%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R10;R23/24/25;R36/37/38

4.1 Safety Statements: S16;S26;S28;S36/37/39;S38;S45

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H226-H315-H319-H335

4.1 RIDADR: UN 1993

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes: Xi, T
Risk Statements: 10-36/37/38-23/24/25
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 16-26-36-45-38-36/37/39-28A
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S38:In case of insufficient ventilation, wear suitable respiratory equipment.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
HazardClass: 8
PackingGroup: III; View all

4.2 Sensitive: Moisture Sensitive

4.3 Specification: Propane,2-isothiocyanato- (CAS NO.2253-73-8) is also named as 2-Isothiocyanatopropane ; 2-Isothiocyanato-propane ; Isopropyl isothiocyanate ; Isopropyl isothiocyanate, 99% ; Isopropylisothiocyanate ; Isothiocyanic acid isopropyl ester .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

2253-73-8Total: 17 Synthesis Route

75-31-0 161 Suppliers

2253-73-8 70 Suppliers

Literatures:
Verma, Raman K.; Aggarwal, Monika; Bansal, Manisha; Kaur, Inder Preet Medicinal Chemistry Research, 2007 , vol. 15, # 9 p. 483 - 491
Yield: ~41%

693-13-0 262 Suppliers

2253-73-8 70 Suppliers

Literatures:
Chemische Berichte, , vol. 99, p. 3163 - 3172
Yield: null

5142-99-4

2253-73-8 70 Suppliers

Literatures:
Acta Chemica Scandinavica (1947-1973), , vol. 7, p. 1011
Yield: null

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8. Precursor and Product

precursor:

1147550-11-5

2307-69-9

82561-29-3

66661-87-8

75-31-0

333-20-0

57361-49-6

75-33-2

75-15-0

39142-47-7

7705-08-0

13524-31-7

5142-99-4

2438-92-8

15767-51-8

693-13-0

129226-19-3

1795-48-8

64-19-7

13431-36-2

View all

product :

6938-25-6

1719-76-2

176161-55-0

2986-17-6

7465-08-9

10574-68-2

96155-96-3

90447-44-2

62351-11-5

583-39-1

61640-26-4

62552-43-6

21198-45-8

79491-01-3

1795-48-8

20406-60-4

5970-05-8

13431-36-2

15093-36-4

View all

9. Other Information

9.0 Usage: Isopropyl isothiocyanate is used as is an antimicrobial agent. It is also used as medicinal intermediate.

9.1 Mesh Entry Terms: isopropyl isothiocyanate

9.2 Use Classification: Flavoring Agents -> JECFA Flavorings Index

10. Computational chemical data

Molecular Weight: 101.167g/mol
Molecular Formula: C₄H₇NS
Compound Is Canonicalized: True
XLogP3-AA: 2.4
Exact Mass: 101.02992040
Monoisotopic Mass: 101.02992040
Complexity: 71.6
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 44.4
Heavy Atom Count: 6
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: AAADcYBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACCjBAAQCAAIAAAAkAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

How is Isopropyl Isothiocyanate Prepared and Applied? Sep 01 2021
Isopropyl isothiocyanate belongs to the class of isothiocyanates, which are important organic synthetic intermediates used in the synthesis of nitrogen- and sulfur-containing heterocyclic compounds. T..

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Isopropyl isothiocyanate