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

• ChemBase ID: 31131
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1n[nH]c(n1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
• InChIKey: MIERACSHCALJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid; 3-(2H-1,2,3,4-tetrazol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid; 3-(2H-1,2,3,4-tetrazol-5-yl)benzoic acid
• Synonyms: 3-(1H-Tetrazol-5-yl)-benzoic acid; 5-(3-Carboxyphenyl)-1H-tetrazole; 3-(1H-Tetrazol-5-yl)benzoic acid; 3-(2H-tetrazol-5-yl)benzoic acid; 3-(1H-四唑-5-基)苯甲酸

Database IDs

• CAS Number: 73096-39-6
• MDL Number: MFCD06797250; MFCD03821131
• PubChem SID: 160994438
• PubChem CID: 333942

CALCULATED PROPERTIES

• Acid pKa: 3.7546453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7606177
• LogD (pH = 7.4): -3.8794053
• Log P: 0.9113888
• Molar Refractivity: 60.6764 cm^3
• Polarizability: 18.048386 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C; 284-286°C
• Hydrophobicity(logP): 0.74

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%