1-[difluoro(phenyl)methyl]-4-fluorobenzene

• ChemBase ID: 32124
• Molecular Formular: C13H9F3
• Molecular Mass: 222.2057696
• Monoisotopic Mass: 222.06563495
• SMILES: c1cc(ccc1F)C(c1ccccc1)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)(F)F
• InChI: InChI=1S/C13H9F3/c14-12-8-6-11(7-9-12)13(15,16)10-4-2-1-3-5-10/h1-9H
• InChIKey: YVUALNIFEKYYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[difluoro(phenyl)methyl]-4-fluorobenzene
• IUPAC Traditional name: 1-[difluoro(phenyl)methyl]-4-fluorobenzene
• Synonyms: 1-(Difluorophenylmethyl)-4-fluorobenzene

Database IDs

• MDL Number: MFCD11845828
• PubChem SID: 160995431
• PubChem CID: 15040565

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: 20.836685 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%