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

• ChemBase ID: 100189
• Molecular Formular: C5H2F3NO3
• Molecular Mass: 181.0694896
• Monoisotopic Mass: 180.99867759
• SMILES: o1nc(C(F)(F)F)c(c1)C(=O)O
• Canonical SMILES: OC(=O)c1conc1C(F)(F)F
• InChI: InChI=1S/C5H2F3NO3/c6-5(7,8)3-2(4(10)11)1-12-9-3/h1H,(H,10,11)
• InChIKey: BUHQKFQUHDDTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105324
• PubChem CID: 51063806

CALCULATED PROPERTIES

• Acid pKa: 4.022645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22868003
• LogD (pH = 7.4): -1.8868645
• Log P: 1.2590729
• Molar Refractivity: 30.3579 cm^3
• Polarizability: 10.634271 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive