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

• ChemBase ID: 282910
• Molecular Formular: C6HF6NO3
• Molecular Mass: 249.0674592
• Monoisotopic Mass: 248.98606222
• SMILES: c1(c(onc1C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(onc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6HF6NO3/c7-5(8,9)2-1(4(14)15)3(16-13-2)6(10,11)12/h(H,14,15)
• InChIKey: MYSRDWZKCVMUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: bis(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 3,5-bis(trifluoromethyl)-1,2-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22392249
• PubChem SID: 180668441
• PubChem CID: 73994598

CALCULATED PROPERTIES

• Acid pKa: 3.8936884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4451432
• LogD (pH = 7.4): -1.1599181
• Log P: 2.0569224
• Molar Refractivity: 36.2091 cm^3
• Polarizability: 12.58799 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%