[2-methyl-4-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 93194
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: OCc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: OCc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c1-6-4-8(14-9(10,11)12)3-2-7(6)5-13/h2-4,13H,5H2,1H3
• InChIKey: LCVOXYUOUBCLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [2-methyl-4-(trifluoromethoxy)phenyl]methanol
• Synonyms: 2-(Hydroxymethyl)-5-(trifluoromethoxy)toluene; 4-(Hydroxymethyl)-3-methyl-alpha,alpha,alpha-trifluoroanisole; 2-Methyl-4-(trifluoromethoxy)benzyl alcohol

Database IDs

• CAS Number: 261951-94-4
• MDL Number: MFCD01631546
• PubChem SID: 162079879
• PubChem CID: 2775557

CALCULATED PROPERTIES

• Acid pKa: 15.000938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.150429
• LogD (pH = 7.4): 3.150429
• Log P: 3.150429
• Molar Refractivity: 40.9854 cm^3
• Polarizability: 16.50439 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant