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

CAS: 6258-66-8 Cat. No.: C101789 Peso molecular: 158.65 Beilstein Registry Number: 6466 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC(=CC=C1CS)Cl
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Air sensitive.
• Punto de congelación (°C): 19 °C
• Índice de refracción: 1.5893
• Punto de inflamación (°F): 170.6 °F
• Punto de inflamación (°C): 76 °C
• Punto de ebullición (°C): 103°C/12mmHg
• Punto de fusión (°C): 19-20°C
• Peso molecular: 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

Referencias

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]