2,5-Dichlorobenzenethiol - ≥98% , CAS No.5858-18-4

CAS: 5858-18-4 Cat. No.: D101770 Molecular Weight: 179.07 Beilstein Registry Number: 6(4)1617 EC Number: 227-486-9

GRADE & PURITY ≥98%

Synonyms

PS-8553 | 2,5-Dichloro thiophenol | 2,5-Dichlorobenzenethiol, 98% | Thiophenol,5-dichloro- | AKOS001387664 | H11785 | NSC 49350 | W-105379 | 2,5-dichlorobenzene-1-thiol | EINECS 227-486-9 | Z56941088 | AC-10696 | NSC49350 | NSC-49350 | Thiophenol, 2,5-dic

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,5-Dichlorobenzenethiol may be used in the synthesis of radiolabeled alkyl aryl ethers and sulphides via phase transfer catalysis and chlorinated biphenyl methylsulfonyl metabolites.

Specifications

Synonyms

PS-8553 | 2, 5-Dichloro thiophenol | 2, 5-Dichlorobenzenethiol, 98% | Thiophenol, 5-dichloro- | AKOS001387664 | H11785 | NSC 49350 | W-105379 | 2, 5-dichlorobenzene-1-thiol | EINECS 227-486-9 | Z56941088 | AC-10696 | NSC49350 | NSC-49350 | Thiophenol, 2, 5-dic

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755428
• Canonical Smiles: C1=CC(=C(C=C1Cl)S)Cl
• IUPAC Name: 2,5-dichlorobenzenethiol
• InChIKey: QIULLHZMZMGGFH-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• Isomeric SMILES: C1=CC(=C(C=C1Cl)S)Cl
• WGK Germany: 3
• UN Number: 2810
• Molecular Weight: 179.07
• Beilstein: 6(4)1617
• Reaxy-Rn: 2042866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenols Aryl chlorides Thiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - 1,4-dichlorobenzene - Aryl halide - Aryl chloride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Sensitivity: Air sensitive.
• Refractive Index: 1.6
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 112-116°C/50mmHg
• Melt Point(°C): 22 °C
• Molecular Weight: 179.070 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 177.941 Da
• Monoisotopic Mass: 177.941 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• 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