(3,5-Difluoro-4-(methylthio)phenyl)methanol - ≥97% , CAS No.473299-50-2

CAS: 473299-50-2 Cat. No.: D1323827 Molecular Weight: 190.21

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=C(C=C(C=C1F)CO)F
• IUPAC Name: (3,5-difluoro-4-methylsulfanylphenyl)methanol
• InChIKey: USFPKNZPHDRFEH-UHFFFAOYSA-N
• INCHI: 1S/C8H8F2OS/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3,11H,4H2,1H3
• Molecular Weight: 190.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Thiophenol ethers Fluorobenzenes Alkylarylthioethers Aryl fluorides Sulfenyl compounds Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Benzyl alcohol - Thiophenol ether - Alkylarylthioether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfenyl compound - Thioether - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Primary alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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: 190.210 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 190.026 Da
• Monoisotopic Mass: 190.026 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 133.000
• 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