1,2,3-trifluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 94081
• Molecular Formular: C7H2F6
• Molecular Mass: 200.0811992
• Monoisotopic Mass: 200.00606938
• SMILES: FC(c1c(c(c(cc1)F)F)F)(F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6/c8-4-2-1-3(7(11,12)13)5(9)6(4)10/h1-2H
• InChIKey: KJOHHPPNYVMWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,3-trifluoro-4-(trifluoromethyl)benzene
• Synonyms: 2,3,4-Trifluorobenzotrifluoride

Database IDs

• CAS Number: 393-01-1
• MDL Number: MFCD02683042
• PubChem SID: 162080736
• PubChem CID: 2734025

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2792
• LogD (pH = 7.4): 3.2792
• Log P: 3.2792
• Molar Refractivity: 32.6809 cm^3
• Polarizability: 11.409196 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.383

Safety Information

• Storage Warning: Flammable/Irritant