2-Chlorobenzenemethanethiol - ≥98% , CAS No.39718-00-8

CAS: 39718-00-8 Cat. No.: C101788 Fórmula: ClC₆H₄CH₂SH Peso molecular: 158.65 Beilstein Registry Number: 6(4)2766 Número EC: 254-602-5

GRADE & PURITY ≥98%

Synonyms

AS-59084 | 2-Chlorobenzylmercaptan | C2068 | 2-Chlorobenzyl mercaptan | AC-16423 | BDBM50325565 | EN300-124028 | 2-chlorophenylmethanethiol | 2-chlorophenyl-methanethiol | 2-Chlorobenzenemethanethiol | MFCD00004868 | Z55948221 | 2-Chlorobenzenemethanethio

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-59084 | 2-Chlorobenzylmercaptan | C2068 | 2-Chlorobenzyl mercaptan | AC-16423 | BDBM50325565 | EN300-124028 | 2-chlorophenylmethanethiol | 2-chlorophenyl-methanethiol | 2-Chlorobenzenemethanethiol | MFCD00004868 | Z55948221 | 2-Chlorobenzenemethanethio

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488190424

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190424

Sonrisas canónicas

C1=CC=C(C(=C1)CS)Cl

IUPAC Name

(2-chlorophenyl)methanethiol

InChIKey

WWFIIZLHSNBNTC-UHFFFAOYSA-N

INCHI

1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

Isómeros SMILES

C1=CC=C(C(=C1)CS)Cl

WGK Alemania

3

Número ONU

2810

Peso molecular

158.65

Beilstein

6(4)2766

Reaxy-Rn

2042183

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042183&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.
• Índice de refracción: 1.5904
• Punto de inflamación (°F): 69 °C
• Punto de inflamación (°C): 69°C
• Punto de ebullición (°C): 120-121°C/25mmHg
• Peso molecular: 158.650 g/mol
• XLogP3: 2.600
• 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: 85.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 39718-00-8, the molecular formula is C7H7ClS, and the molecular weight is 158.65 g/mol. InChIKey WWFIIZLHSNBNTC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.