(3，4-Difluorophenyl)methanethiol - ≥95% , CAS No.666752-97-2

CAS: 666752-97-2 Cat. No.: M700457 Fórmula: C₇H₆F₂S Peso molecular: 160.19 Número EC: 108-364-3 PubChem CID: 2761428

CALIDAD & PUREZA ≥95%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

C1=CC(=C(C=C1CS)F)F

IUPAC Name

(3,4-difluorophenyl)methanethiol

InChIKey

PMVFMBMIMRXHDS-UHFFFAOYSA-N

INCHI

1S/C7H6F2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2

Isómeros SMILES

C1=CC(=C(C=C1CS)F)F

CAS alternativo

666752-97-2

PubChem CID

2761428

Peso molecular

160.19

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: Fluorobenzenes
• Alternative Parents: Aryl fluorides Alkylthiols Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 160.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.016 Da
• Monoisotopic Mass: 160.016 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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 ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 666752-97-2, the molecular formula is C7H6F2S, and the molecular weight is 160.19 g/mol. InChIKey PMVFMBMIMRXHDS-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.