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

• ChemBase ID: 244399
• Molecular Formular: C5H2F3NO3
• Molecular Mass: 181.0694896
• Monoisotopic Mass: 180.99867759
• SMILES: c1(c(nco1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ncoc1C(F)(F)F
• InChI: InChI=1S/C5H2F3NO3/c6-5(7,8)3-2(4(10)11)9-1-12-3/h1H,(H,10,11)
• InChIKey: XRRZHYACDZYENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164300309
• PubChem CID: 71695419

CALCULATED PROPERTIES

• Acid pKa: 3.7997458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94602144
• LogD (pH = 7.4): -2.5060794
• Log P: 0.75642
• Molar Refractivity: 29.5028 cm^3
• Polarizability: 10.633238 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%