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

• ChemBase ID: 118723
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(nnnc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1cnnn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-4-7(6)12-5-9-10-11-12/h1-5H,(H,13,14)
• InChIKey: BHBFPWBHORPKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116570-12-8
• MDL Number: MFCD00657953
• PubChem SID: 162098679
• PubChem CID: 753608

CALCULATED PROPERTIES

• Acid pKa: 3.2966037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.517835
• LogD (pH = 7.4): -2.758567
• Log P: 0.66825306
• Molar Refractivity: 50.2491 cm^3
• Polarizability: 18.049726 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Partition Coefficient: -0.012
• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%; 95+%; 98%