2-Amino-4-chlorobenzenethiol - ≥96% , CAS No.1004-00-8

CAS: 1004-00-8 Cat. No.: A101758 Molecular Weight: 159.64 Beilstein Registry Number: 13(3)920 EC Number: 628-965-9

GRADE & PURITY ≥96%

Synonyms

2-Amino-4-chlorophenyl hydrosulfide | PS-3202 | NGIRMPARLVGMPX-UHFFFAOYSA-N | MFCD00792528 | STR07514 | 5-CHLORO-2-MERCAPTOANILINEHYDROCHLORIDE | Aniline, 5-chloro-2-mercapto- | F10521 | STL553820 | 5-Chloro-2-mercaptoaniline- | 4-Chloro-2-aminobenzenethi

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Description
2-Amino-4-chlorobenzenethiol reacts with aromatic aldehydes and cyclohexanecarboxaldehyde to afford the corresponding thiazole and thiazoline derivatives. It undergoes oxidation in the presence of 1-n-butyl-3-methylimidazolium methylselenite, [bmim][SeO2(OCH3)] to form the corresponding symmetrical disulfide.

Product Application
2-Amino-4-chlorobenzenethiol may be used in the synthesis of:
2,3-dihydro-1,5-benzothiazepin-4-(5H)-ones
8-chloro-1-azaphenothiazine
5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3,2-benzothiazaphosphole 2-sulfide

Specifications

Synonyms

2-Amino-4-chlorophenyl hydrosulfide | PS-3202 | NGIRMPARLVGMPX-UHFFFAOYSA-N | MFCD00792528 | STR07514 | 5-CHLORO-2-MERCAPTOANILINEHYDROCHLORIDE | Aniline, 5-chloro-2-mercapto- | F10521 | STL553820 | 5-Chloro-2-mercaptoaniline- | 4-Chloro-2-aminobenzenethi

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488181506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181506
• Canonical Smiles: C1=CC(=C(C=C1Cl)N)S
• IUPAC Name: 2-amino-4-chlorobenzenethiol
• InChIKey: NGIRMPARLVGMPX-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClNS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
• Isomeric SMILES: C1=CC(=C(C=C1Cl)N)S
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 159.64
• Beilstein: 13(3)920
• Reaxy-Rn: 878644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878644&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Thiols Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Arylthiol - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• External Descriptors: Not available

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: Insoluble in water, soluble in methanol and ethanol
• Sensitivity: Air sensitive.
• Melt Point(°C): 56-61°C
• Molecular Weight: 159.640 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 158.991 Da
• Monoisotopic Mass: 158.991 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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