4-(4H-1,2,4-Triazol-4-Yl)Benzoic Acid
[CAS# 157069-48-2]

Identification

• Name: 4-(4H-1,2,4-Triazol-4-Yl)Benzoic Acid
• Synonyms: (4-[1,2,4]-Triazol-4-yl)-benzoic acid; 4-(1,2,4-triazol-4-yl)benzoic acid; 4-(4′-carboxyphenyl)-1,2,4-triazole
• Molecular Formula: C₉H₇N₃O₂
• Molecular Weight: 189.17
• CAS Registry Number: 157069-48-2
• SMILES: O=C(O)c1ccc(cc1)n2cnnc2
• InChI: 1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)
• InChIKey: QCNDLFQKKMPZKH-UHFFFAOYSA-N

Properties

• Density: 1.399g/cm³ (Cal.)
• Boiling point: 424.069°C at 760 mmHg (Cal.)
• Flash point: 210.27°C (Cal.)
• Refractive index: 1.673 (Cal.)

Safety Data

• Safety Description: IRRITANT

References

• (1): Tomoko Aharen, Fatemah Habib, Ilia Korobkov, Tara J. Burchell, Rémy Guillet-Nicolas, Fredy Kleiz and Muralee Murugesu. Novel Co-based metal–organic frameworks and their magnetic properties using asymmetrically binding 4-(4′-carboxyphenyl)-1,2,4-triazole, Dalton Trans., 2013, 42, 7795.