5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 282908
• Molecular Formular: C6H5F2NO3
• Molecular Mass: 177.1056064
• Monoisotopic Mass: 177.02374947
• SMILES: c1(c(c(no1)C)C(=O)O)C(F)F
• Canonical SMILES: FC(c1onc(c1C(=O)O)C)F
• InChI: InChI=1S/C6H5F2NO3/c1-2-3(6(10)11)4(5(7)8)12-9-2/h5H,1H3,(H,10,11)
• InChIKey: SZTOBRVCMIZRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859239
• PubChem SID: 180668439
• PubChem CID: 25248299

CALCULATED PROPERTIES

• Acid pKa: 3.84519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.222764
• LogD (pH = 7.4): -2.8052285
• Log P: 0.4358334
• Molar Refractivity: 34.3092 cm^3
• Polarizability: 12.258789 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.211

Product Information

• Purity: 95%