1,3,5-trifluoro-2,4,6-trimethylbenzene

• ChemBase ID: 93631
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: Fc1c(c(c(c(c1C)F)C)F)C
• Canonical SMILES: Cc1c(F)c(C)c(c(c1F)C)F
• InChI: InChI=1S/C9H9F3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3
• InChIKey: AWOTVEDDCKYHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2,4,6-trimethylbenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2,4,6-trimethylbenzene
• Synonyms: 1,3,5-Trifluoro-2,4,6-trimethylbenzene

Database IDs

• CAS Number: 363-64-4
• MDL Number: MFCD04039203
• PubChem SID: 162080316
• PubChem CID: 136195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9416158
• LogD (pH = 7.4): 3.9416158
• Log P: 3.9416158
• Molar Refractivity: 41.8308 cm^3
• Polarizability: 14.793016 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68°C
• Boiling Point: 168-169°C

Safety Information

• Storage Warning: Irritant