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

• ChemBase ID: 98965
• Molecular Formular: C9H9F3O3
• Molecular Mass: 222.1611696
• Monoisotopic Mass: 222.05037881
• SMILES: OCc1c(cc(cc1)OC)OC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OC(F)(F)F)CO
• InChI: InChI=1S/C9H9F3O3/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-4,13H,5H2,1H3
• InChIKey: KWHDKYNYQDSSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-2-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [4-methoxy-2-(trifluoromethoxy)phenyl]methanol
• Synonyms: [4-Methoxy-2-(trifluoromethoxy)phenyl]methanol; 4-Methoxy-2-(trifluoromethoxy)benzyl alcohol

Database IDs

• PubChem SID: 162105203
• PubChem CID: 17750723

CALCULATED PROPERTIES

• Acid pKa: 14.654401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4793363
• LogD (pH = 7.4): 2.4793363
• Log P: 2.4793363
• Molar Refractivity: 42.4074 cm^3
• Polarizability: 17.349693 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant