1-[difluoro(phenyl)methyl]-3,5-difluorobenzene

• ChemBase ID: 32122
• Molecular Formular: C13H8F4
• Molecular Mass: 240.1962328
• Monoisotopic Mass: 240.05621314
• SMILES: FC(F)(c1ccccc1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)C(c1ccccc1)(F)F
• InChI: InChI=1S/C13H8F4/c14-11-6-10(7-12(15)8-11)13(16,17)9-4-2-1-3-5-9/h1-8H
• InChIKey: GHZCSGQJEJTWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[difluoro(phenyl)methyl]-3,5-difluorobenzene
• IUPAC Traditional name: 1-[difluoro(phenyl)methyl]-3,5-difluorobenzene
• Synonyms: 1-(Difluorophenylmethyl)-3,5-difluorobenzene

Database IDs

• MDL Number: MFCD11845826
• PubChem SID: 160995429
• PubChem CID: 45790676

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.606518
• LogD (pH = 7.4): 4.606518
• Log P: 4.606518
• Molar Refractivity: 56.295 cm^3
• Polarizability: 20.631268 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%