3-{[3-(trifluoromethyl)phenyl]methoxy}phenol

• ChemBase ID: 281133
• Molecular Formular: C14H11F3O2
• Molecular Mass: 268.2311496
• Monoisotopic Mass: 268.07111425
• SMILES: C(c1cc(COc2cc(O)ccc2)ccc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O2/c15-14(16,17)11-4-1-3-10(7-11)9-19-13-6-2-5-12(18)8-13/h1-8,18H,9H2
• InChIKey: HWQRNZGCIDGVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethyl)phenyl]methoxy}phenol
• IUPAC Traditional name: 3-{[3-(trifluoromethyl)phenyl]methoxy}phenol
• Synonyms: 3-{[3-(trifluoromethyl)phenyl]methoxy}phenol

Database IDs

• MDL Number: MFCD12463190
• PubChem SID: 180666664
• PubChem CID: 43326369

CALCULATED PROPERTIES

• Acid pKa: 9.478767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1142855
• LogD (pH = 7.4): 4.1107454
• Log P: 4.114331
• Molar Refractivity: 65.0884 cm^3
• Polarizability: 24.104654 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.225

Product Information

• Purity: 95%