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

• ChemBase ID: 34466
• Molecular Formular: C8H5ClN4O2
• Molecular Mass: 224.6039
• Monoisotopic Mass: 224.0101031
• SMILES: c1(ccc(cc1C(=O)O)n1nnnc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)n1cnnn1
• InChI: InChI=1S/C8H5ClN4O2/c9-7-2-1-5(3-6(7)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
• InChIKey: VHQODBRTZLWSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03044411
• PubChem SID: 160997773
• PubChem CID: 1129937

CALCULATED PROPERTIES

• Acid pKa: 2.9039488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2769876
• LogD (pH = 7.4): -2.212647
• Log P: 1.2722977
• Molar Refractivity: 55.0539 cm^3
• Polarizability: 20.00303 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