{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanol

• ChemBase ID: 40160
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: n1c(noc1CO)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9-14-8(5-16)17-15-9/h1-4,16H,5H2
• InChIKey: BXASARCCEDPFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanol
• IUPAC Traditional name: {3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanol
• Synonyms: {3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methanol

Database IDs

• CAS Number: 886361-32-6
• MDL Number: MFCD06200920
• PubChem SID: 162044923
• PubChem CID: 2782986

CALCULATED PROPERTIES

• Acid pKa: 12.835855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4328542
• LogD (pH = 7.4): 2.4328525
• Log P: 2.4328542
• Molar Refractivity: 64.2018 cm^3
• Polarizability: 19.474463 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 67 °C; 66-67°C

Safety Information

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

Product Information

• Purity: > 95%; >95%