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

• ChemBase ID: 803295
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: o1c(nnc1c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-6-3-1-2-5(4-6)7-11-12-8(15-7)9(13)14/h1-4H,(H,13,14)
• InChIKey: FEWZZMSUSUSAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Polarizability: 20.063225 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.5896811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1986874
• LogD (pH = 7.4): -1.8886749
• Log P: 1.6186283
• Molar Refractivity: 63.6234 cm^3

PROPERTIES

Product Information

• Purity: 98%