1,2,5-trifluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 97927
• Molecular Formular: C7H2F6
• Molecular Mass: 200.0811992
• Monoisotopic Mass: 200.00606938
• SMILES: Fc1cc(c(c(c1)C(F)(F)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H2F6/c8-3-1-4(7(11,12)13)6(10)5(9)2-3/h1-2H
• InChIKey: YFAHGRXUHXCMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trifluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,5-trifluoro-3-(trifluoromethyl)benzene
• Synonyms: 1,2,5-Trifluoro-3-(trifluoromethyl)benzene; alpha,alpha,alpha,2,3,5-Hexafluorotoluene; 2,3,5-Trifluorobenzotrifluoride

Database IDs

• CAS Number: 392-91-6
• PubChem SID: 162084413
• PubChem CID: 223093

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: 11.411139 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C

Safety Information

• Storage Warning: Harmful/Irritant