Difluoromethyl Phenyl Sulfide - ≥98% , CAS No.1535-67-7

CAS: 1535-67-7 Cat. No.: D155094 Molecular Weight: 160.18 EC Number: 216-255-8

GRADE & PURITY ≥98%

Synonyms

alpha,alpha-Difluorothioanisole | D4938 | [(difluoromethyl)thio]benzene | [(DIFLUOROMETHYL)SULFANYL]BENZENE | EINECS 216-255-8 | Phenyl difluoromethyl sulfide | difluoromethylthiobenzene | ((Difluoromethyl)thio)benzene | I11988 | (Difluoromethylthio)benze

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

alpha, alpha-Difluorothioanisole | D4938 | [(difluoromethyl)thio]benzene | [(DIFLUOROMETHYL)SULFANYL]BENZENE | EINECS 216-255-8 | Phenyl difluoromethyl sulfide | difluoromethylthiobenzene | ((Difluoromethyl)thio)benzene | I11988 | (Difluoromethylthio)benze

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SC(F)F
• IUPAC Name: difluoromethylsulfanylbenzene
• InChIKey: KDNBCPHMQJEQLV-UHFFFAOYSA-N
• INCHI: 1S/C7H6F2S/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H
• Isomeric SMILES: C1=CC=C(C=C1)SC(F)F
• UN Number: UN1993
• Packing Group: III
• Molecular Weight: 160.18
• Reaxy-Rn: 1938653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1938653&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Sulfenyl compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

• Sensitivity: Air sensitive
• Refractive Index: 1.51
• Flash Point(°C): 45 °C
• Boil Point(°C): 63°C/7mmHg(lit.)
• Molecular Weight: 160.190 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 160.016 Da
• Monoisotopic Mass: 160.016 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.600
• 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