(Difluoromethyl)benzene - ≥98% , CAS No.455-31-2

CAS: 455-31-2 Cat. No.: D404169 Molecular Weight: 128.12 EC Number: 691-718-9 PubChem CID: 640452

GRADE & PURITY ≥98%

Synonyms

α,α-Difluorotoluene

Storage

Room temperature

Specifications

Synonyms

α, α-Difluorotoluene

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759686
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759686
• Canonical Smiles: C1=CC=C(C=C1)C(F)F
• IUPAC Name: difluoromethylbenzene
• InChIKey: JDZLOJYSBBLXQD-UHFFFAOYSA-N
• INCHI: 1S/C7H6F2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
• Isomeric SMILES: C1=CC=C(C=C1)C(F)F
• PubChem CID: 640452
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 128.12
• Reaxy-Rn: 2040797

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organofluorides Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.46
• Flash Point(°C): 35 °C
• Boil Point(°C): 135 °C
• Molecular Weight: 128.120 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.044 Da
• Monoisotopic Mass: 128.044 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 75.000
• 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