3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 801796
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: o1nc(c(c1C(=O)O)C(F)(F)F)c1ccccc1
• Canonical SMILES: OC(=O)c1onc(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)7-8(6-4-2-1-3-5-6)15-18-9(7)10(16)17/h1-5H,(H,16,17)
• InChIKey: PIHCIOFNZMVVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-phenyl-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-PHENYL-4-(TRIFLUOROMETHYL)ISOXAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.7997806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18521197
• LogD (pH = 7.4): -0.6677634
• Log P: 2.8262994
• Molar Refractivity: 55.3716 cm^3
• Polarizability: 20.864428 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%