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

• ChemBase ID: 244411
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H9ClN2O2/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
• InChIKey: KFEDCUOAVSSAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(4-chlorophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00220089
• PubChem SID: 164300321
• PubChem CID: 4915656

CALCULATED PROPERTIES

• Acid pKa: 2.33152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8605998
• LogD (pH = 7.4): 0.42910126
• Log P: 2.1778736
• Molar Refractivity: 82.1311 cm^3
• Polarizability: 29.097572 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 4.451

Product Information

• Purity: 95%