5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 15032
• Molecular Formular: C12H7F6NO3
• Molecular Mass: 327.1792992
• Monoisotopic Mass: 327.03301241
• SMILES: O1N(C=C(C1C(F)(F)F)C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1=CN(OC1C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H7F6NO3/c13-11(14,15)6-1-3-7(4-2-6)19-5-8(10(20)21)9(22-19)12(16,17)18/h1-5,9H,(H,20,21)
• InChIKey: QTDVBTNPXNKFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)-2-(4-trifluoromethylphenyl)-isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 886497-47-8
• MDL Number: MFCD18533349
• PubChem SID: 160978339
• PubChem CID: 46735520

CALCULATED PROPERTIES

• Acid pKa: 3.3284261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3840944
• LogD (pH = 7.4): 0.120016985
• Log P: 3.53994
• Molar Refractivity: 71.3051 cm^3
• Polarizability: 22.091518 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%