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

• ChemBase ID: 238181
• Molecular Formular: C5H2F3NO3
• Molecular Mass: 181.0694896
• Monoisotopic Mass: 180.99867759
• SMILES: c1(nc(C(F)(F)F)oc1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NO3/c6-5(7,8)4-9-2(1-12-4)3(10)11/h1H,(H,10,11)
• InChIKey: MGJCQGMJTNTRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060816-01-4
• MDL Number: MFCD13189374
• PubChem SID: 164294091
• PubChem CID: 67424422

CALCULATED PROPERTIES

• Acid pKa: 3.913083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37912396
• LogD (pH = 7.4): -1.9928193
• Log P: 1.2139637
• Molar Refractivity: 29.1025 cm^3
• Polarizability: 10.635315 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%; 98%