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

• ChemBase ID: 16119
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c1(nnn[nH]1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
• InChIKey: QRKJBXMXOAQYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13947-58-5
• MDL Number: MFCD18459173; MFCD03308576
• PubChem SID: 160979426
• PubChem CID: 555192

CALCULATED PROPERTIES

• Acid pKa: 3.0909417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.466867
• LogD (pH = 7.4): -4.1113167
• Log P: 0.9113888
• Molar Refractivity: 60.6764 cm^3
• Polarizability: 18.054934 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false