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2-Mercaptobenzimidazole

CAS：583-39-1
MW:150.199
MF：C7H6N2S

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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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

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;

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1.3 CAS No.: 583-39-1

1.4 CID: 707035

1.5 EINECS: 209-502-6

1.6 Molecular Formula: C7H6N2S

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 InChkey: 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 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 Description

2-Mercaptobenzimidazole, with the chemical formula C7H6N2S, has the CAS number 583-39-1. It is a chemical compound that appears as a white to light yellow crystalline powder. It has a slight characteristic odor. The basic structure of 2-Mercaptobenzimidazole consists of a benzene ring with an imidazole ring attached, and a sulfur atom attached to the benzene ring. This compound is sparingly soluble in water. Safety information regarding 2-Mercaptobenzimidazole suggests that it may cause irritation to the skin, eyes, and respiratory system. It is important to handle this chemical with proper protective measures to avoid any potential health risks.

Applicable Fields

Rubber Industry: 2-Mercaptobenzimidazole is commonly used in the rubber industry as an antioxidant and antiozonant. Its purpose in this field involves preventing the degradation of rubber materials caused by oxidation and ozone exposure. The mechanism of action in the rubber industry is based on its ability to scavenge free radicals and inhibit the formation of harmful oxidation products.

Metalworking Fluids: This compound is also utilized in metalworking fluids as a corrosion inhibitor. Its purpose in this field involves protecting metal surfaces from corrosion caused by exposure to water and other corrosive substances. The mechanism of action in metalworking fluids is based on the formation of a protective film on the metal surface, preventing the corrosive agents from reaching the metal.

Storage

Conditions: Store in a cool and dry place.

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

3.3 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

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

4. Safety and Handling

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

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.

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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 Formulations/Preparations: Grades of Purity: Technical

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?

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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

6299-92-9 3 Suppliers

583-39-1 423 Suppliers

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8. Precursor and Product

precursor:

6299-92-9

51290-77-8

19950-81-3

71105-17-4

40828-54-4

6028-35-9

50521-79-4

1155-37-9

58536-65-5

95-54-5

product:

615-16-7

247-83-6

2360-29-4

51-17-2

3042-01-1

3418-46-0

5268-73-5

4857-06-1

7673-83-8

1155-37-9

9. Computed Properties

Molecular Weight：150.199g/mol
Molecular Formula：C₇H₆N₂S
Compound Is Canonicalized：True
XLogP3-AA：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==

10.Other Information

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.

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11. Toltal 391 Suppliers View more

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12. Related Questions

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13. Realated Product Infomation