1-(difluoromethyl)-2-fluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 66175
• Molecular Formular: C8H4F6
• Molecular Mass: 214.1077792
• Monoisotopic Mass: 214.02171945
• SMILES: c1(c(cc(cc1)C(F)(F)F)F)C(F)F
• Canonical SMILES: FC(c1ccc(cc1F)C(F)(F)F)F
• InChI: InChI=1S/C8H4F6/c9-6-3-4(8(12,13)14)1-2-5(6)7(10)11/h1-3,7H
• InChIKey: UWVCDSANRSNOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-2-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(difluoromethyl)-2-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 1-(Difluoromethyl)-2-fluoro-4-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1214364-84-7
• MDL Number: MFCD14698646
• PubChem SID: 162031914
• PubChem CID: 46311773

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3828843
• LogD (pH = 7.4): 3.3828843
• Log P: 3.3828843
• Molar Refractivity: 37.3321 cm^3
• Polarizability: 13.158863 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%