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

• ChemBase ID: 10519
• Molecular Formular: C16H12F3NO2
• Molecular Mass: 307.2671896
• Monoisotopic Mass: 307.08201329
• SMILES: C(Cc1oc2c(n1)cccc2)(O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(c1cccc(c1)C(F)(F)F)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H12F3NO2/c17-16(18,19)11-5-3-4-10(8-11)13(21)9-15-20-12-6-1-2-7-14(12)22-15/h1-8,13,21H,9H2
• InChIKey: NHOGTCDKLUELSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 502625-49-2
• MDL Number: MFCD03424485
• PubChem SID: 160973826
• PubChem CID: 2778943

CALCULATED PROPERTIES

• Acid pKa: 13.878671
• 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: 132-135°C

Safety Information

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

Product Information

• Purity: 98%