3-(Difluoromethylthio)benzoylchloride - ≥95% , CAS No.261944-16-5

CAS: 261944-16-5 Cat. No.: B300664 Molecular Weight: 222.64

GRADE & PURITY ≥95%

Synonyms

3-(Difluoromethylthio)Benzoyl Chloride|261944-16-5|3-(difluoromethylsulfanyl)benzoyl chloride|3-((Difluoromethyl)thio)benzoyl chloride|DTXSID90378922|MFCD01631523|AKOS037655363|PS-10750|FT-0613760|3-(difluoromethylthio)benzoyl chloride, AldrichCPR|A818300

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Difluoromethylthio)Benzoyl Chloride | 261944-16-5 | 3-(difluoromethylsulfanyl)benzoyl chloride | 3-((Difluoromethyl)thio)benzoyl chloride | DTXSID90378922 | MFCD01631523 | AKOS037655363 | PS-10750 | FT-0613760 | 3-(difluoromethylthio)benzoyl chloride, AldrichCPR | A818300

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)SC(F)F)C(=O)Cl
• IUPAC Name: 3-(difluoromethylsulfanyl)benzoyl chloride
• InChIKey: RLWSFTJAJPGBMY-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClF2OS/c9-7(12)5-2-1-3-6(4-5)13-8(10)11/h1-4,8H
• Isomeric SMILES: C1=CC(=CC(=C1)SC(F)F)C(=O)Cl
• Molecular Weight: 222.64
• Reaxy-Rn: 8976160
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8976160&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 M-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: M-sulfanylbenzoic acids and derivatives
• Alternative Parents: Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Sulfenyl compounds Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Sulfenyl compound - Thioether - Acyl halide - Acyl chloride - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
• 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

• Molecular Weight: 222.640 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.972 Da
• Monoisotopic Mass: 221.972 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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