1-[difluoro(phenyl)methyl]-2-fluorobenzene

• ChemBase ID: 66102
• Molecular Formular: C13H9F3
• Molecular Mass: 222.2057696
• Monoisotopic Mass: 222.06563495
• SMILES: c1(c(cccc1)F)C(c1ccccc1)(F)F
• Canonical SMILES: Fc1ccccc1C(c1ccccc1)(F)F
• InChI: InChI=1S/C13H9F3/c14-12-9-5-4-8-11(12)13(15,16)10-6-2-1-3-7-10/h1-9H
• InChIKey: JFBWULYHHFERPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[difluoro(phenyl)methyl]-2-fluorobenzene
• IUPAC Traditional name: 1-[difluoro(phenyl)methyl]-2-fluorobenzene
• Synonyms: 1-(Difluorophenylmethyl)-2-fluorobenzene

Database IDs

• MDL Number: MFCD16140160
• PubChem SID: 162031841
• PubChem CID: 54772264

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4638157
• LogD (pH = 7.4): 4.4638157
• Log P: 4.4638157
• Molar Refractivity: 56.0786 cm^3
• Polarizability: 20.836344 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%