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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester

COC(=O)c1cccc(c1)n1ncnc1 Request for Quotation
Chemical Name: Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester
CAS Number: 167626-27-9
Product Number: AG001XHC(AGN-PC-03ME86)
Synonyms:
MDL No: MFCD11223482
Molecular Formula: C10H9N3O2
Molecular Weight: 203.1974

Identification/Properties

Properties
BP:
382.161°C at 760 mmHg
Storage:
Keep in dry area;2-8℃;
Computed Properties
Molecular Weight:
203.201g/mol
XLogP3:
1.5
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
3
Exact Mass:
203.069g/mol
Monoisotopic Mass:
203.069g/mol
Topological Polar Surface Area:
57A^2
Heavy Atom Count:
15
Formal Charge:
0
Complexity:
235
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information

GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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Chemical Structure


Methyl 3-(1,2,4-triazol-1-yl)benzoate is a versatile compound widely utilized in chemical synthesis as a key building block for the creation of various pharmaceuticals, agrochemicals, and functional materials. Its unique structure containing a triazole ring imparts valuable properties that enhance the efficacy and specificity of the final products. In organic synthesis, this compound serves as a crucial intermediate for the synthesis of diverse heterocyclic compounds and complex molecular structures. Its reactivity and stability make it a valuable tool for medicinal chemists in the development of novel drug candidates with potential therapeutic benefits. Additionally, in material science, Methyl 3-(1,2,4-triazol-1-yl)benzoate is employed for the fabrication of advanced materials with tailored properties, such as improved stability, conductivity, or optical characteristics. Its utility in catalysis and ligand design further expands its applications in the realm of chemical transformations and material engineering.