5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylic acid

• ChemBase ID: 803289
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: o1c(nnc1c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-6-3-1-5(2-4-6)7-11-12-8(15-7)9(13)14/h1-4H,(H,13,14)
• InChIKey: ASSVYHKYJOKDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylic acid
• Synonyms: 5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5906494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.197908
• LogD (pH = 7.4): -1.8886267
• Log P: 1.6186283
• Molar Refractivity: 63.6234 cm^3
• Polarizability: 20.065723 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%