1-methyl-3-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 98030
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: FC(Cc1cc(ccc1)C)(F)F
• Canonical SMILES: Cc1cccc(c1)CC(F)(F)F
• InChI: InChI=1S/C9H9F3/c1-7-3-2-4-8(5-7)6-9(10,11)12/h2-5H,6H2,1H3
• InChIKey: TVCBUCYMSTYMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-methyl-3-(2,2,2-trifluoroethyl)benzene
• Synonyms: alpha-(Trifluoromethyl)-m-xylene; 3-(2,2,2-Trifluoroethyl)toluene

Database IDs

• PubChem SID: 162105077
• PubChem CID: 285367

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6348188
• LogD (pH = 7.4): 3.6348188
• Log P: 3.6348188
• Molar Refractivity: 41.5247 cm^3
• Polarizability: 14.945549 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant