Cas no 1214333-46-6 (4-(Difluoromethoxy)-1-fluoro-2-methyl-benzene)

4-(Difluoromethoxy)-1-fluoro-2-methyl-benzene is a fluorinated aromatic compound characterized by its difluoromethoxy and fluoro substituents on a methyl-substituted benzene ring. This structure imparts unique electronic and steric properties, making it valuable in pharmaceutical and agrochemical synthesis. The difluoromethoxy group enhances metabolic stability and lipophilicity, while the fluorine atoms contribute to improved binding affinity in target molecules. Its high purity and well-defined reactivity profile make it a reliable intermediate for cross-coupling reactions and other functionalizations. The compound is particularly useful in the development of bioactive molecules, where selective fluorination is critical for optimizing pharmacokinetic and physicochemical properties. Suitable for controlled environments, it requires handling under inert conditions to maintain stability.
4-(Difluoromethoxy)-1-fluoro-2-methyl-benzene structure
1214333-46-6 structure
Product Name:4-(Difluoromethoxy)-1-fluoro-2-methyl-benzene
CAS No:1214333-46-6
MF:C8H7F3O
MW:176.135792970657
CID:1004358
PubChem ID:46311601
Update Time:2025-06-07

4-(Difluoromethoxy)-1-fluoro-2-methyl-benzene Chemical and Physical Properties

Names and Identifiers

    • 4-(Difluoromethoxy)-1-fluoro-2-methyl-benzene
    • KGQZFUZPAUWFMD-UHFFFAOYSA-N
    • DB-228881
    • MFCD14698461
    • 4-(difluoromethoxy)-1-fluoro-2-methylbenzene
    • SCHEMBL12474362
    • CS-0192026
    • AKOS016016125
    • 1214333-46-6
    • Inchi： 1S/C8H7F3O/c1-5-4-6(12-8(10)11)2-3-7(5)9/h2-4,8H,1H3
    • InChI Key： KGQZFUZPAUWFMD-UHFFFAOYSA-N
    • SMILES： FC1=CC=C(C=C1C)OC(F)F

Computed Properties

  • Exact Mass: 176.04489933g/mol
  • Monoisotopic Mass: 176.04489933g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 140
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.3
  • Topological Polar Surface Area: 9.2?2

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