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

• ChemBase ID: 97923
• Molecular Formular: C7H2F6
• Molecular Mass: 200.0811992
• Monoisotopic Mass: 200.00606938
• SMILES: FC(c1c(c(ccc1F)F)F)(F)F
• Canonical SMILES: Fc1ccc(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7H2F6/c8-3-1-2-4(9)6(10)5(3)7(11,12)13/h1-2H
• InChIKey: BGHUARSWVAZFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4-trifluoro-3-(trifluoromethyl)benzene
• Synonyms: 1,2,4-Trifluoro-3-(trifluoromethyl)benzene; alpha,alpha,alpha,2,3,6-Hexafluorotoluene; 2,3,6-Trifluorobenzotrifluoride 95%

Database IDs

• CAS Number: 122030-02-8
• PubChem SID: 162084410
• PubChem CID: 14366551

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: 11.410828 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant