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

• ChemBase ID: 59934
• Molecular Formular: C8H5ClN4O2
• Molecular Mass: 224.6039
• Monoisotopic Mass: 224.0101031
• SMILES: n1(c2c(C(=O)O)ccc(c2)Cl)nnnc1
• Canonical SMILES: Clc1ccc(c(c1)n1cnnn1)C(=O)O
• InChI: InChI=1S/C8H5ClN4O2/c9-5-1-2-6(8(14)15)7(3-5)13-4-10-11-12-13/h1-4H,(H,14,15)
• InChIKey: WXHKEJFZXGUNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049884
• PubChem SID: 162064697
• PubChem CID: 16777426

CALCULATED PROPERTIES

• Acid pKa: 3.2881799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9217793
• LogD (pH = 7.4): -2.156282
• Log P: 1.2722977
• Molar Refractivity: 55.0539 cm^3
• Polarizability: 20.003923 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false