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

• ChemBase ID: 97623
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)oc(c1C(=O)O)C
• Canonical SMILES: OC(=O)c1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)16-10(19-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: MMTRHGBRFUJAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355020-55-2
• PubChem SID: 162084219
• PubChem CID: 28875586

CALCULATED PROPERTIES

• Acid pKa: 3.756624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3166091
• LogD (pH = 7.4): -0.22103521
• Log P: 3.0607505
• Molar Refractivity: 69.8766 cm^3
• Polarizability: 21.988504 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful