1,2,4-trifluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 98027
• Molecular Formular: C7H2F6
• Molecular Mass: 200.0811992
• Monoisotopic Mass: 200.00606938
• SMILES: FC(c1c(cc(c(c1)F)F)F)(F)F
• Canonical SMILES: Fc1cc(c(cc1F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6/c8-4-2-6(10)5(9)1-3(4)7(11,12)13/h1-2H
• InChIKey: NNHFUVFJLYJMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4-trifluoro-5-(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha,2,4,5-Hexafluorotoluene; 1,2,4-Trifluoro-5-(trifluoromethyl)benzene; 2,4,5-Trifluorobenzotrifluoride

Database IDs

• CAS Number: 112290-07-0
• PubChem SID: 162084499
• PubChem CID: 14130282

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: 11.411173 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant