2-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenol

• ChemBase ID: 311379
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1(cc(no1)c1c(O)cccc1)C(F)(F)F
• Canonical SMILES: Oc1ccccc1c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)9-5-7(14-16-9)6-3-1-2-4-8(6)15/h1-5,15H
• InChIKey: BYDNWVIKLHIWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenol
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenol
• Synonyms: 2-[5-(trifluoromethyl)-3-isoxazolyl]phenol

Database IDs

• CAS Number: 312505-97-8
• MDL Number: MFCD01419244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8649879
• LogD (pH = 7.4): 2.8523684
• Log P: 2.8651512
• Molar Refractivity: 50.0963 cm^3
• Polarizability: 19.039944 Å^3
• Polar Surface Area: 46.26 Å^2