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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)-

1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester

COC(=O)c1n[nH]c(n1)Br Request for Quotation
Chemical Name: 1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester
CAS Number: 704911-47-7
Product Number: AG003RX5(AGN-PC-0NHYD5)
Synonyms:
MDL No: MFCD14155904
Molecular Formula: C4H4BrN3O2
Molecular Weight: 205.9975

Identification/Properties

Properties
Storage:
Inert atmosphere;2-8℃;
Form:
Solid
Computed Properties
Molecular Weight:
205.999g/mol
XLogP3:
1.2
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
204.949g/mol
Monoisotopic Mass:
204.949g/mol
Topological Polar Surface Area:
67.9A^2
Heavy Atom Count:
10
Formal Charge:
0
Complexity:
143
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 5-bromo-1H-1,2,4-triazole-3-carboxylate is a versatile compound widely used in chemical synthesis due to its unique chemical properties. This compound serves as a valuable building block in the preparation of various organic molecules with diverse applications. In chemical synthesis, Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate can be utilized as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and materials science. Its functional groups make it a valuable precursor for the introduction of specific functional groups or molecular motifs into target compounds. Additionally, this compound can participate in a range of reactions such as nucleophilic substitution, esterification, and cross-coupling reactions to create more complex chemical structures with potentially enhanced properties and activities.