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

• ChemBase ID: 98321
• Molecular Formular: C6H4F3NO3
• Molecular Mass: 195.0960696
• Monoisotopic Mass: 195.01432765
• SMILES: n1c(c(c(o1)C(F)(F)F)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)noc1C(F)(F)F
• InChI: InChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(13-10-2)6(7,8)9/h1H3,(H,11,12)
• InChIKey: OVSIITLIIHGESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207879
• PubChem SID: 162084767
• PubChem CID: 2775645

CALCULATED PROPERTIES

• Acid pKa: 3.8055508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7722631
• LogD (pH = 7.4): -2.3352413
• Log P: 0.9245939
• Molar Refractivity: 35.1989 cm^3
• Polarizability: 12.28192 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.424

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%