1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 32119
• Molecular Formular: C9H7F5
• Molecular Mass: 210.143896
• Monoisotopic Mass: 210.04679132
• SMILES: FC(F)(C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(c1cccc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H7F5/c1-8(10,11)6-3-2-4-7(5-6)9(12,13)14/h2-5H,1H3
• InChIKey: MEDFXZNUPIQYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene
• Synonyms: 1-(1,1-Difluoroethyl)-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11845823
• PubChem SID: 160995426
• PubChem CID: 45790684

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.488245
• LogD (pH = 7.4): 3.488245
• Log P: 3.488245
• Molar Refractivity: 42.1375 cm^3
• Polarizability: 14.913611 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%