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

• ChemBase ID: 10176
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: c1(nc(oc1C(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(oc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)8-7(10(16)17)15-9(18-8)6-4-2-1-3-5-6/h1-5H,(H,16,17)
• InChIKey: PYCFLCQAJFEELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 4-Carboxy-2-phenyl-5-(trifluoromethyl)-1,3-oxazole; 2-Phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid; 2-Phenyl-5-(trifluoromethyl)oxazole-4-carboxylic acid

Database IDs

• CAS Number: 236736-23-5
• MDL Number: MFCD00203251
• PubChem SID: 160973483
• PubChem CID: 2776438

CALCULATED PROPERTIES

• Acid pKa: 3.797263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0763507
• LogD (pH = 7.4): -0.4824473
• Log P: 2.7811904
• Molar Refractivity: 64.6044 cm^3
• Polarizability: 20.272074 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false