1,2,4-tris(trifluoromethyl)benzene

• ChemBase ID: 66167
• Molecular Formular: C9H3F9
• Molecular Mass: 282.1057488
• Monoisotopic Mass: 282.00910408
• SMILES: c1(c(cc(cc1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(ccc1C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H3F9/c10-7(11,12)4-1-2-5(8(13,14)15)6(3-4)9(16,17)18/h1-3H
• InChIKey: QZPROWPVBAXNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tris(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4-tris(trifluoromethyl)benzene
• Synonyms: 1,2,4-Tris(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD16140151
• PubChem SID: 162031906
• PubChem CID: 3013874

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6067915
• LogD (pH = 7.4): 4.6067915
• Log P: 4.6067915
• Molar Refractivity: 43.9791 cm^3
• Polarizability: 15.090232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%