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

• ChemBase ID: 14033
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c1(n2cnnn2)cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
• InChIKey: UNTMKIYQHROFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204196-80-5; 3217-15-0
• MDL Number: MFCD00574247
• PubChem SID: 160977340
• PubChem CID: 750220

CALCULATED PROPERTIES

• Acid pKa: 3.925064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9132953
• LogD (pH = 7.4): -2.53221
• Log P: 0.66825306
• Molar Refractivity: 50.2491 cm^3
• Polarizability: 18.043911 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Partition Coefficient: 0.027
• Hydrophobicity(logP): 1.209

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%