1-(1,1-difluoroethyl)-2-fluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 32108
• Molecular Formular: C9H6F6
• Molecular Mass: 228.1343592
• Monoisotopic Mass: 228.03736951
• SMILES: FC(F)(C)c1c(F)cc(cc1)C(F)(F)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)C)C(F)(F)F
• InChI: InChI=1S/C9H6F6/c1-8(11,12)6-3-2-5(4-7(6)10)9(13,14)15/h2-4H,1H3
• InChIKey: DHZGEEQKPILWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-2-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-2-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 1-(1,1-Difluoroethyl)-2-fluoro-4-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11226706
• PubChem SID: 160995415
• PubChem CID: 45790628

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6309469
• LogD (pH = 7.4): 3.6309469
• Log P: 3.6309469
• Molar Refractivity: 42.3539 cm^3
• Polarizability: 14.883863 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%