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

• ChemBase ID: 10191
• Molecular Formular: C6H4F3NO3
• Molecular Mass: 195.0960696
• Monoisotopic Mass: 195.01432765
• SMILES: o1c(nc(c1C(F)(F)F)C(=O)O)C
• Canonical SMILES: Cc1nc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H4F3NO3/c1-2-10-3(5(11)12)4(13-2)6(7,8)9/h1H3,(H,11,12)
• InChIKey: CPJRDBNLRNFKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18955-88-9
• MDL Number: MFCD01941318
• PubChem SID: 160973498
• PubChem CID: 2775651

CALCULATED PROPERTIES

• Acid pKa: 3.8051686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8177208
• LogD (pH = 7.4): -2.3805175
• Log P: 0.8794848
• Molar Refractivity: 33.9435 cm^3
• Polarizability: 12.283573 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false