1-[difluoro(phenyl)methyl]-2-(trifluoromethyl)benzene

• ChemBase ID: 32128
• Molecular Formular: C14H9F5
• Molecular Mass: 272.213276
• Monoisotopic Mass: 272.06244139
• SMILES: c1c(cccc1)C(c1c(cccc1)C(F)(F)F)(F)F
• Canonical SMILES: FC(c1ccccc1C(F)(F)F)(c1ccccc1)F
• InChI: InChI=1S/C14H9F5/c15-13(16,10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17,18)19/h1-9H
• InChIKey: FGKPZXQGLVOLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11845832
• PubChem SID: 160995435
• PubChem CID: 45790679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.198962
• LogD (pH = 7.4): 5.198962
• Log P: 5.198962
• Molar Refractivity: 61.8359 cm^3
• Polarizability: 22.359945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%