2-Mercaptobenzothiazole(MBT) - ≥98%, White Powder , CAS No.149-30-4

CAS: 149-30-4 Cat. No.: M1217837 Molecular Weight: 167.25 Beilstein Registry Number: 119484 EC Number: 205-736-8

GRADE & PURITY ≥98%, White Powder

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

2-Mercaptobenzothiazole (MBT) has been used in the synthesis of MBT functionalized mesoporous silica which can be used as an adsorbent for the removal of Hg(II) from aqueous solution.

It can also be used as a:

• Reference compound in photocatalytic activity tests under UV or visible light irradiation.

• Starting material for the synthesis of conjugates of 2-MBT for antitubercular activity studies.

• Starting material for the synthesis of 4-thiazolidinones.

Specifications

Specifications & Purity

≥98%, White Powder

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(=S)S2
• IUPAC Name: 3H-1,3-benzothiazole-2-thione
• InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N
• INCHI: 1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• Isomeric SMILES: C1=CC=C2C(=C1)NC(=S)S2
• WGK Germany: 2
• RTECS: DL6475000
• Alternate CAS: 118090-09-8
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 167.25
• Beilstein: 119484
• Reaxy-Rn: 119484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: a thiazole

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in ethanol, diethyl ether, benzene, carbon tetrachloride, alkali and alkaline solutions. Slightly soluble in acetone, naphtha and glacial acetic acid. Insoluble in water and gasoline.
• Sensitivity: Air Sensitive;Light Sensitive
• Flash Point(°F): 392 °F
• Flash Point(°C): 243 °C
• Boil Point(°C): >260℃
• Melt Point(°C): 178.0to183.0℃
• Molecular Weight: 167.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.986 Da
• Monoisotopic Mass: 166.986 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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