2-(1,3-benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 10476
• Molecular Formular: C16H12F3NO2
• Molecular Mass: 307.2671896
• Monoisotopic Mass: 307.08201329
• SMILES: c1ccc2c(c1)nc(o2)CC(c1ccc(cc1)C(F)(F)F)O
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H12F3NO2/c17-16(18,19)11-7-5-10(6-8-11)13(21)9-15-20-12-3-1-2-4-14(12)22-15/h1-8,13,21H,9H2
• InChIKey: MVUVWGGFMKZEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-Benzoxazol-2-yl-1-[4-(trifluoromethyl)phenyl]ethanol; 2-Benzoxazol-2-yl-1-(4-trifluoromethylphenyl)-ethanol

Database IDs

• CAS Number: 502625-50-5
• MDL Number: MFCD03424486
• PubChem SID: 160973783
• PubChem CID: 2778945

CALCULATED PROPERTIES

• Acid pKa: 13.928733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5247781
• LogD (pH = 7.4): 3.5247834
• Log P: 3.5247836
• Molar Refractivity: 73.8219 cm^3
• Polarizability: 28.647156 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%