[3-methyl-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 93230
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: OCc1cc(cc(c1)C(F)(F)F)C
• Canonical SMILES: OCc1cc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3O/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4,13H,5H2,1H3
• InChIKey: ZGZONWVUWCPMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-methyl-5-(trifluoromethyl)phenyl]methanol
• Synonyms: 3-Methyl-5-(trifluoromethyl)benzyl alcohol

Database IDs

• MDL Number: MFCD01631605
• PubChem SID: 162079915
• PubChem CID: 2775612

CALCULATED PROPERTIES

• Acid pKa: 14.943373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5971658
• LogD (pH = 7.4): 2.5971658
• Log P: 2.5971658
• Molar Refractivity: 43.8888 cm^3
• Polarizability: 15.714416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant