{4-[4-(trifluoromethyl)phenyl]phenyl}methanol

• ChemBase ID: 45165
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: C(c1ccc(c2ccc(cc2)CO)cc1)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-8,18H,9H2
• InChIKey: YCVFDTRUBSFXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(trifluoromethyl)phenyl]phenyl}methanol
• IUPAC Traditional name: {4-[4-(trifluoromethyl)phenyl]phenyl}methanol
• Synonyms: [4'-(Trifluoromethyl)[1,1'-biphenyl]-4-yl]methanol

Database IDs

• CAS Number: 457889-46-2
• MDL Number: MFCD01862515
• PubChem SID: 162049928
• PubChem CID: 22015014

CALCULATED PROPERTIES

• Acid pKa: 14.995109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.73097
• LogD (pH = 7.4): 3.73097
• Log P: 3.73097
• Molar Refractivity: 63.9838 cm^3
• Polarizability: 24.650774 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%