1-(difluoromethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 54680
• Molecular Formular: C8H5F5
• Molecular Mass: 196.117316
• Monoisotopic Mass: 196.03114126
• SMILES: c1(cc(ccc1)C(F)(F)F)C(F)F
• Canonical SMILES: FC(c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H5F5/c9-7(10)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H
• InChIKey: AERRYTMKZDHTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(difluoromethyl)-3-(trifluoromethyl)benzene
• Synonyms: 1-(Difluoromethyl)-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1214358-15-2
• MDL Number: MFCD14698632
• PubChem SID: 162059443
• PubChem CID: 46311763

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2401824
• LogD (pH = 7.4): 3.2401824
• Log P: 3.2401824
• Molar Refractivity: 37.1157 cm^3
• Polarizability: 13.162554 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%