[3-fluoro-4-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 98397
• Molecular Formular: C8H6F4O2
• Molecular Mass: 210.1256528
• Monoisotopic Mass: 210.03039231
• SMILES: OCc1cc(c(cc1)OC(F)(F)F)F
• Canonical SMILES: OCc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C8H6F4O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: YWURSIMNFATYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [3-fluoro-4-(trifluoromethoxy)phenyl]methanol
• Synonyms: [3-Fluoro-4-(trifluoromethoxy)phenyl]methanol; 3-Fluoro-4-(trifluoromethoxy)benzyl alcohol

Database IDs

• CAS Number: 886498-99-3
• PubChem SID: 162084834
• PubChem CID: 17750671

CALCULATED PROPERTIES

• Acid pKa: 14.828029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7797096
• LogD (pH = 7.4): 2.7797096
• Log P: 2.7797096
• Molar Refractivity: 36.1606 cm^3
• Polarizability: 14.719256 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant