3D Mol Similar

2-Mercaptobenzimidazole

: Iupac Name：1,3-dihydrobenzimidazole-2-thione; CAS No.: 583-39-1; Molecular Weight：150.199; Modify Date.: 2022-10-26 03:26; Introduction:
2-Mercaptobenzimidazole, with the chemical formula C7H6N2S and CAS registry number 583-39-1, is a compound known for its applications in various industries. This white to light yellow crystalline powder is characterized by its mercapto and benzimidazole functional groups. It is commonly used as a corrosion inhibitor in metalworking fluids, rubber, and plastics. 2-Mercaptobenzimidazole is also utilized as an intermediate in the synthesis of pharmaceuticals, dyes, and agrochemicals. Additionally, it has antioxidant properties and can be found in some skincare products. Overall, 2-Mercaptobenzimidazole plays a crucial role in various chemical processes and industries.
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1. Names and Identifiers

: 1.1 Name; 2-Mercaptobenzimidazole; 1.2 Synonyms; 1,3-dihydro-2h-benzimidazole-2-thion 1,3-Dihydro-2H-benzimidazole-2-thione 1H-Benzimidazole-2-thiol 2,3-dihydro-1H-benzimidazole-2-thione 2,3-dihydro-2-benzimidazolethione 2,3-dihydrobenzimidazol-2-thione 2-Benzimidazolethiol 2H-Benzimidazole-2-thione, 1,3-dihydro- 2-Mercapto Benzimidazole 2-Mercaptobenzimidazole Joyce Antigen MB AOMB asmmb benzimidazole-2-thiol EINECS 209-502-6 Lansoprazole Impurity 5 MFCD00466107 Nocrac MB Rabeprazole Impurity 33（Rabeprazole EP Impurity F） Rabeprazole Mercapto Impurity 2 Rabeprazole-1 Rabeprazolesodium EP Impurity F USAF xf-21 Vulkanox; View all

1.3 CAS No.: 583-39-1

1.4 CID: 707035

1.5 EINECS(EC#): 209-502-6

1.6 Molecular Formula: C7H6N2S (isomer)

1.7 Inchi: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)

1.8 InChIkey: YHMYGUUIMTVXNW-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C2C(=C1)NC(=S)N2

1.10 Isomers Smiles: C1=CC=C2C(=C1)NC(=S)N2

2. Properties

2.1 Density: 1.39

2.1 Melting point: 300-304?°C (lit.)

2.1 Boiling point: 270.6°C at 760 mmHg

2.1 Refractive index: 1.744

2.1 Flash Point: 117.5°C

2.1 Precise Quality: 150.025162

2.1 PSA: 67.48000

2.1 logP: 1.85160

2.1 Solubility: 0.3g/l

2.2 Λmax: 306(EtOH)nm

2.3 Appearance: yellowish organic flammable viscous liquid

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: yellow or white crystals

2.6 Color/Form: COLORLESS TO LIGHT-YELLOW LIQUID
Pale yellow, viscous liquid

2.7 pKa: 10.24±0.10(Predicted)

2.8 Water Solubility: <0.1 g/100 mL at 23.5 oC

2.9 Spectral Properties: Index of refraction: 1.486

2.10 Stability: Stable. Incompatible with strong oxidizing agents.

2.11 StorageTemp: Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

3. Use and Manufacturing

3.1 General Description: White to yellow crystals or cream colored powder. Slight odor.

3.2 Purification Methods: Crystallise it from aqueous EtOH, AcOH or aqueous ammonia. It complexes with many metals. [Brown J Chem Soc 1976 1958, Beilstein 24 II 65, 24 III/IV 287.] 2-Mercaptobenzimidazole Preparation Products And Raw materials Raw materials

3.3 Usage: An antidegradant, protecting rubber from oxidation. An intermediate in the synthesis of Rabeprazole (R070500)

4. Safety and Handling

4.1 Symbol: GHS06

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: R22

4.1 Safety Statements: S24/25

4.1 Packing Group: III

4.1 Fire Hazard: Flash point data for 2-Mercaptobenzimidazole are not available; however, 2-Mercaptobenzimidazole is probably combustible.

4.2 Hazard Class: 6.1

4.2 Hazard Declaration: H301-H312 + H332-H315-H319-H335

4.2 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.3 RIDADR: UN 2811 6.1/PG 3

4.3 Fire Fighting Procedures: EXTINGUISH WITH DRY CHEM OR CARBON DIOXIDE. DO NOT USE WATER ON FIRE. COOL EXPOSED CONTAINERS WITH WATER.

4.4 FirePotential: FLAMMABLE WHEN EXPOSED TO HEAT OR FLAME.

4.5 Safety Profile: Poison byintraperitoneal and intravenous routes.Moderately toxic by ingestion. Skin and eyeirritant. When heated to decomposition itemits toxic fumes of SO, and NO,. See alsoMERCAPTANS.

4.6 Caution Statement: P261-P280-P301 + P310-P305 + P351 + P338

4.6 Formulations/Preparations: Grades of Purity: Technical

4.7 WGK Germany: 2

4.7 RTECS: DE1050000

4.7 Reactivities and Incompatibilities: Incompatible with oxidizing materials.

4.8 Report: Reported in EPA TSCA Inventory.

4.9 Safety: Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. Skin and eye irritant. When heated to decomposition it emits toxic fumes of SO_x and NO_x. See also MERCAPTANS.
The Hazard Codes of 2-BENZIMIDAZOLETHIOL(583-39-1):? Xn
The Risk Statements information of 2-BENZIMIDAZOLETHIOL(583-39-1):
22:? Harmful if swallowed?
20/21/22:? Harmful by inhalation, in contact with skin and if swallowed?
36/37/38:? Irritating to eyes, respiratory system and skin?
The Safety Statements information of 2-BENZIMIDAZOLETHIOL(583-39-1):
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:? Wear suitable protective clothing?
24/25:? Avoid contact with skin and eyes?; View all

4.10 Specification

The systematic name of Poly(titanium butoxide) is 1-Butanol, titanium(4+) salt (4:1), homopolymer. With the CAS registry number 9022-96-2, it is also named as Titanium tetrabutylate polymer. The product's categories are Polymers; Catalysis and Inorganic Chemistry; Chemical Synthesis; Titanium, and the other registry numbers are 102727-12-8; 129037-79-2; 133109-09-8; 597533-82-9; 9047-53-4. Besides, it is yellowish organic flammable viscous liquid, which should be stored in closed, dark, dry and ventilated place at room temperature. It also can dissolve in organic solvents such as isopropanol, butanol, ethyl acetate, isopropyl acetate, benzene and toluene and so on.

The other characteristics of this product can be summarized as: (1)Melting point: -39 °C; (2)Flash point: 90 °F; (3)Boiling point: 3200-3500 °C ; (4)Density: 1.13 g/mL at 25 °C; (5)Vapor pressure: <0.8 mm Hg ( 20 °C); (6)Molecular Formula: (C₁₆H₃₆O₄Ti)_n.

Uses of Poly(titanium butoxide): this chemical is used as a good esterification and transesterification reactions catalyst with dosage 0.01% to 1%. It also can be applied to substrate surfaces as primer by improving adhesion of top coatings. Moreover, it is used to study the thermal properties of silicone coating KT-30.

When you are using this chemical, please be cautious about it as the following: Poly(titanium butoxide) is flammable and harmful if swallowed. Please keep away from sources of ignition. And it is risk of serious damage to the eyes. Its vapours also may cause drowsiness and dizziness. You should wear suitable gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)InChI: InChI=1/4C4H9O.Ti/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
(2)Smiles: [Ti+4].C(CCC)[O-].C([O-])CCC.C(CCC)[O-].C(CCC)[O-]

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4.11 Toxicity

1.	???	skn-rbt 500?mg/24H MLD	???	28ZPAK ?? Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku ,Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.:?1972,168.
2.	???	eye-rbt 500?mg/24H MLD	???	28ZPAK ?? Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku ,Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.:?1972,168.
3.	???	orl-mus LD50:750?mg/kg	???	FRZKAP ?? Farmatsevtichnii Zhurnal (Kiev). 17 (1)(1962),36.
4.	???	ipr-mus LD50:200?mg/kg	???	NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 .
5.	???	ivn-mus LD50:180?mg/kg	???	CSLNX* ?? U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#04376 .

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P314 Get medical advice/attention if you feel unwell.
Storage	none
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

13C NMR : DMSO-d6

13C NMR : Predict

1H NMR : 90 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

583-39-1Total: 36 Synthesis Route

95-54-5 177 Suppliers

583-39-1 423 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 57, p. 1768
Yield: null

6299-92-9 3 Suppliers

583-39-1 423 Suppliers

Literatures:
Journal of Organic Chemistry USSR (English Translation), , vol. 28, # 11.1 p. 1880 - 1884 Zhurnal Organicheskoi Khimii, , vol. 28, # 11 p. 2328 - 2333
Yield: ~51%

6028-35-9

583-39-1 423 Suppliers

Literatures:
Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, , vol. 34, # 7 p. 677 - 678
Yield: null

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8. Precursor and Product

precursor:

103742-55-8

103742-59-2

75644-25-6

51290-77-8

534-18-9

103-72-0

102-08-9

463-71-8

118795-48-5

40828-54-4

2253-73-8

50521-79-4

75-15-0

6299-92-9

79-19-6

140-89-6

19950-81-3

71105-17-4

6028-35-9

1155-37-9

58536-65-5

95-54-5

590-42-1

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product :

2360-29-4

51-17-2

19951-24-7

4857-06-1

247-83-6

3042-01-1

3418-46-0

5435-31-4

18773-95-0

1155-37-9

59103-38-7

51290-77-8

83792-76-1

40828-54-4

4746-67-2

5268-73-5

615-16-7

17124-80-0

57159-81-6

2360-22-7

6028-35-9

51314-51-3

7673-83-8

54624-57-6

93155-81-8

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9. Other Information

9.0 Usage: 2-Mercaptobenzimidazole is used as an antidegradant. It is utilized for protecting rubber from oxidation. It is also employed as an intermediate in the preparation of rabeprazole. Further, it finds application in anti-leprosy drugs in medicine. In addition to this, it is used as a copper plating brightener.

10. Computational chemical data

Molecular Weight: 150.199g/mol
Molecular Formula: C₇H₆N₂S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 150.02516937
Monoisotopic Mass: 150.02516937
Complexity: 142
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 56.2
Heavy Atom Count: 10
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: AAADcYBjAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQQAAAACAiBEAAxwILAAACEACRCQACCAAAhAgkIiAAAdIiIYCLAkZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

11. Question & Answer

What is 2-Mercaptobenzimidazole and how is it prepared? Mar 22 2021
Background and Overview[1][4] 2-Mercaptobenzimidazole (MBI) is a thiobenzimidazole compound, which is an important pharmaceutical intermediate widely used in the fields of medicine, pesticides, and ch..
What are the practical uses of antioxidant MB? Apr 07 2020
Background and overview[4] Anti-aging agent MB (chemical name is 2-Mercaptobenzimidazole). This product is mainly used to manufacture transparent rubber products, white or light-colored products, and ..

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2-Mercaptobenzimidazole

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2-Mercaptobenzimidazole