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

• ChemBase ID: 282912
• Molecular Formular: C6HClF5NO3
• Molecular Mass: 265.522056
• Monoisotopic Mass: 264.95651168
• SMILES: c1(c(onc1C(F)(F)F)C(F)(Cl)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(noc1C(Cl)(F)F)C(F)(F)F
• InChI: InChI=1S/C6HClF5NO3/c7-5(8,9)3-1(4(14)15)2(13-16-3)6(10,11)12/h(H,14,15)
• InChIKey: QTJHRHIDALDIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392251
• PubChem SID: 180668443
• PubChem CID: 73994599

CALCULATED PROPERTIES

• Acid pKa: 3.9134908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67091453
• LogD (pH = 7.4): -0.94295996
• Log P: 2.2636092
• Molar Refractivity: 41.0439 cm^3
• Polarizability: 14.471441 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.346

Product Information

• Purity: 95%