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2-Mercaptobenzimidazole structure
2-Mercaptobenzimidazole structure

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 is a very useful corrosion inhibitor and cleaner. It can be used to remove the mercury (II) from aqueous solutions and chlor-alkali industry wastewater1. It can be added to the surface film to inhibit the corrosion of metals like copper2-3 and mild steel4. It can also be used as the carrier for the coated-wire mercury (II)-selective electrodes5.2-Mercaptobenzimidazole is also used as an anti-degradant. 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 medicine6. View more+
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

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 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
3.1 Density
1.39
3.1 Melting point
300-304?°C (lit.)
3.1 Boiling point
270.6°C at 760 mmHg
3.1 Refractive index
1.744
3.1 Flash Point
117.5°C
3.1 Precise Quality
150.025162
3.1 PSA
67.48000
3.1 logP
1.85160
3.1 Solubility
0.3g/l
3.2 Λmax
306(EtOH)nm
3.3 Appearance
yellowish organic flammable viscous liquid
3.4 Storage
Ambient temperatures.
3.5 Chemical Properties
yellow or white crystals
3.6 Color/Form
COLORLESS TO LIGHT-YELLOW LIQUID
Pale yellow, viscous liquid
3.7 pKa
10.24±0.10(Predicted)
3.8 Water Solubility
<0.1 g/100 mL at 23.5 oC
3.9 Spectral Properties
Index of refraction: 1.486
3.10 Stability
Stable. Incompatible with strong oxidizing agents.
3.11 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
4.1 General Description
White to yellow crystals or cream colored powder. Slight odor.
4.2 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
4.3 Usage
An antidegradant, protecting rubber from oxidation. An intermediate in the synthesis of Rabeprazole (R070500)
4. Safety and Handling
5.1 Symbol
GHS06
5.1 Hazard Codes
Xn
5.1 Signal Word
Danger
5.1 Risk Statements
R22
5.1 Safety Statements
S24/25
5.1 Packing Group
III
5.1 Fire Hazard
Flash point data for 2-Mercaptobenzimidazole are not available; however, 2-Mercaptobenzimidazole is probably combustible.
5.2 Hazard Class
6.1
5.2 Hazard Declaration
H301-H312 + H332-H315-H319-H335
5.2 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.
5.3 RIDADR
UN 2811 6.1/PG 3
5.3 Fire Fighting Procedures
EXTINGUISH WITH DRY CHEM OR CARBON DIOXIDE. DO NOT USE WATER ON FIRE. COOL EXPOSED CONTAINERS WITH WATER.
5.4 FirePotential
FLAMMABLE WHEN EXPOSED TO HEAT OR FLAME.
5.5 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.
5.6 Caution Statement
P261-P280-P301 + P310-P305 + P351 + P338
5.6 Formulations/Preparations
Grades of Purity: Technical
5.7 WGK Germany
2
5.7 RTECS
DE1050000
5.7 Reactivities and Incompatibilities
Incompatible with oxidizing materials.
5.8 Report

Reported in EPA TSCA Inventory.

5.9 Safety

Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. Skin and eye irritant. When heated to decomposition it emits toxic fumes of SOx and NOx. 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?

5.10 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-]

5.11 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 .
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

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==
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