5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 80331
• Molecular Formular: C8H5ClN4O2
• Molecular Mass: 224.6039
• Monoisotopic Mass: 224.0101031
• SMILES: n1nncn1c1c(cc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)n1cnnn1
• InChI: InChI=1S/C8H5ClN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
• InChIKey: OSXJGDGNJRHIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(1,2,3,4-tetrazol-1-yl)benzoic acid
• Synonyms: 1-(2-Carboxy-4-chlorophenyl)-1H-tetrazole; 5-Chloro-2-(1H-tetrazol-1-yl)benzoic acid

Database IDs

• CAS Number: 449758-26-3
• MDL Number: MFCD08272063
• PubChem SID: 162067451
• PubChem CID: 11715561

CALCULATED PROPERTIES

• Acid pKa: 3.0894759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1080976
• LogD (pH = 7.4): -2.1906607
• Log P: 1.2722977
• Molar Refractivity: 55.0539 cm^3
• Polarizability: 19.99018 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.923

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%