4-Chlorobenzenemethanethiol - ≥98% , CAS No.6258-66-8

CAS: 6258-66-8 Cat. No.: C101789 Molecular Weight: 158.65 Beilstein Registry Number: 6466 EC Number: 228-395-7

GRADE & PURITY ≥98%

Synonyms

AKOS000119503 | 4-chloro-alpha-toluenethiol | 4-chlorophenyl methanethiol | FT-0607326 | A833868 | BDBM50325564 | STR02043 | 4-Chlorobenzenemethanethiol, 98% | SCHEMBL307618 | Z55948216 | DTXSID00211619 | 4-chlorobenzyl thiol | EN300-16493 | 4-Chlorobenze

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000119503 | 4-chloro-alpha-toluenethiol | 4-chlorophenyl methanethiol | FT-0607326 | A833868 | BDBM50325564 | STR02043 | 4-Chlorobenzenemethanethiol, 98% | SCHEMBL307618 | Z55948216 | DTXSID00211619 | 4-chlorobenzyl thiol | EN300-16493 | 4-Chlorobenze

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CS)Cl
• IUPAC Name: (4-chlorophenyl)methanethiol
• InChIKey: GKQXPTHQTXCXEV-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• Isomeric SMILES: C1=CC(=CC=C1CS)Cl
• WGK Germany: 3
• Molecular Weight: 158.65
• Beilstein: 6466
• Reaxy-Rn: 606496
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606496&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Alkylthiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive.
• Freezing Point(°C): 19 °C
• Refractive Index: 1.5893
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 76 °C
• Boil Point(°C): 103°C/12mmHg
• Melt Point(°C): 19-20°C
• Molecular Weight: 158.650 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 157.996 Da
• Monoisotopic Mass: 157.996 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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

References

1. Luo Huihui, Tian Shuainan, Liang Hongliang, Wang He, Gao Shuang, Dai Wen.  (2023)  Oxidative cleavage and ammoxidation of organosulfur compounds via synergistic Co-Nx sites and Co nanoparticles catalysis.  Nature Communications,  14  (1): (1-13).  [PMID:37221164] [10.1038/s41467-023-38614-2]

2. Nani Zhou, Le Shen, Zhen Dong, Jiahong Shen, Lihua Du, Xiping Luo.  (2018)  Enzymatic Synthesis of Thioesters from Thiols and Vinyl Esters in a Continuous-Flow Microreactor.  Catalysts,  8  (6): (249).  [PMID:] [10.3390/catal8060249]