157069-48-2

Basic information

• Product Name: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID
• Synonyms: ASINEX-REAG BAS 12820873;CHEMBRDG-BB 4016177;4-[1,2,4]TRIAZOL-4-YL-BENZOIC ACID;4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID;TIMTEC-BB SBB010789;4-(4H-1,2,4-triazol-4-yl)benzoic acid(SALTDATA: FREE)
• CAS NO: 157069-48-2
• Molecular Formula: C₉H₇N₃O₂
• Molecular Weight: 189.17
• Mol File: 157069-48-2.mol
• Article Data: 10

Chemical Properties

• Melting Point: 300 °C
• Boiling Point: 424.1°C at 760 mmHg
• Flash Point: 210.3°C
• Appearance: /
• Density: 1.39g/cm³
• Vapor Pressure: 6E-08mmHg at 25°C
• Refractive Index: 1.673
• CAS DataBase Reference: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID(157069-48-2)
• EPA Substance Registry System: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID(157069-48-2)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT
• Hazardous Substances Data: 157069-48-2(Hazardous Substances Data)

Usage

General Description

4-(4H-1,2,4-Triazol-4-yl)benzoic acid is a chemical compound with the molecular formula C9H7N3O2. It is a derivative of benzoic acid and contains a triazole ring. The compound is used in organic synthesis and drug discovery as a building block or intermediate. It is also used in the development of pharmaceuticals and as a research tool in various biochemical and medicinal studies. The triazole ring in the molecule makes it a potentially bioactive compound with potential pharmacological and therapeutic applications. The compound has attracted interest in the pharmaceutical industry due to its diverse biological activities and potential as a lead compound for drug development.

InChI:InChI=1/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)

Upstream product

• 150-13-0 4-amino-benzoic acid 
• 122-51-0 orthoformic acid triethyl ester 
• 624-84-0 formic acid hydrazide 
• 167626-25-7 4-(4H-1,2,4-triazol-4-yl)benzoic acid ethyl ester 
• 16227-06-8 N,N-dimethylformamide azine dihydrochloride 
• 16114-05-9 N,N'-bis(dimethylaminomethylene)hydrazine 
• 628-36-4 diformylhydrazine 
• 16227-06-8 {N'-[(dimethylamino)methylene]-N,N-dimethylhydrazonoformamide dihydrochloride} 
• 291307-12-5 (E)-N′-((E)-(dimethylamino)methylene)-N,N-dimethylformohydrazonamide 

Downstream Products

• 1437782-71-2 [Co(4-(4′-carboxyphenyl)-1,2,4-triazole-H)N3]n 
• 1004770-87-9 diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-.kappa⁽²⁾O,O']cobalt(II) 

Relevant articles and documents

Microporous Metal-Organic Framework Stabilized by Balanced Multiple Host-Couteranion Hydrogen-Bonding Interactions for High-Density CO2 Capture at Ambient Conditions

Microporous metal organic frameworks (MOFs) show promising application in several fields, but they often suffer from the weak robustness and stability after the removal of guest molecules. Here, three isostructural cationic metal-organic frameworks {[(Cu4Cl)(cpt)4(H2O)4]·3X·4DMAc·CH3OH·5H2O} (FJU-14, X = NO3, ClO4, BF4; DMAc = N,N′-dimethylacetamide) containing two types of polyhedral nanocages, one octahedron, and another tetrahedron have been synthesized from bifunctional organic ligands 4-(4H-1,2,4-triazol-4-yl) benzoic acid (Hcpt) and various copper salts. The series of MOFs FJU-14 are demonstrated as the first examples of the isostructural MOFs whose robustness, thermal stability, and CO2 capacity can be greatly improved via rational modulation of counteranions in the tetrahedral cages. The activated FJU-14-BF4-a containing BF4- anion can take CO2 of 95.8 cm3 cm-3 at ambient conditions with an adsorption enthalpy only of 18.8 kJ mol-1. The trapped CO2 density of 0.955 g cm-3 is the highest value among the reported MOFs. Dynamic fixed bed breakthrough experiments indicate that the separation of CO2/N2 mixture gases through a column packed with FJU-14-BF4-a solid can be efficiently achieved. The improved robustness and thermal stability for FJU-14-BF4-a can be attributed to the balanced multiple hydrogen-bonding interactions (MHBIs) between the BF4- counteranion and the cationic skeleton, while the high-density and low-enthalpy CO2 capture on FJU-14-BF4-a can be assigned to the multiple-point interactions between the adsorbate molecules and the framework as well as with its counteranions, as proved by single-crystal structures of the guest-free and CO2-loaded FJU-14-BF4-a samples.

An unprecedented CoII cuboctahedron as the secondary building unit in a Co-based metal-organic framework

A cubic metal-organic framework with an unprecedented octanuclear secondary building unit (SBU) was isolated. The obtained SBU is composed of 8 Co II ions at each vertex, 6 μ4-OH groups at each face, and 12 cpt- ligands framing the metal core. The cuboctahedra arrange in a ubt framework topology, eliciting a highly symmetrical MOF structure. Magnetic measurements as well as DFT calculations on this crystalline MOF reveal intramolecular antiferromagnetic coupling between CoII ions in the octanuclear SBU. the Partner Organisations 2014.

Novel Co-based metal-organic frameworks and their magnetic properties using asymmetrically binding 4-(4′-carboxyphenyl)-1,2,4-triazole

Two novel Co-based metal-organic frameworks (MOFs) were synthesised and characterised using an asymmetrically binding ligand, 4-(4′-carboxyphenyl) -1,2,4 triazole (Hcpt). The isolated [Co3II(μ 3-O)(OH)(cpt)3(H2O)2] n·xH2O·yDMF, Co-MOF1, exhibits a rhombohedral crystal structure (space group, P63/mc), with a trinuclear cobalt core that resembles the MIL88 series. This MOF shows paramagnetic behaviour down to 2 K with no saturation of magnetisation up to 7 T. This is presumably due to a geometrically frustrated triangular arrangement of Co spins. The two-dimensional complex, [CoII(cpt)(N 3)]n, Co-MOF2, crystallises in a monoclinic crystal system (space group, C2/m). The magnetic measurements reveal metamagnetic behaviour for this complex with a critical field in the range of 700-1000 Oe. The Royal Society of Chemistry 2013.