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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, 2-(bromomethyl)-4-cyano-, methyl ester

COC(=O)c1ccc(cc1CBr)C#N Request for Quotation
Chemical Name: Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester
CAS Number: 165111-46-6
Product Number: AG001V8T(AGN-PC-041VNR)
Synonyms:
MDL No:
Molecular Formula: C10H8BrNO2
Molecular Weight: 254.0800

Identification/Properties

Properties
BP:
380.5°C at 760 mmHg
Storage:
Inert atmosphere;2-8℃;
Form:
Solid
Computed Properties
Molecular Weight:
254.083g/mol
XLogP3:
2.1
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
3
Exact Mass:
252.974g/mol
Monoisotopic Mass:
252.974g/mol
Topological Polar Surface Area:
50.1A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
258
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-H332-H335
Precautionary Statements:
P280-P305+P351+P338-P310
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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Chemical Structure


The Methyl 2-(bromomethyl)-4-cyanobenzoate is a versatile compound widely used in chemical synthesis as a key building block for the production of various pharmaceuticals, agrochemicals, and other fine chemicals. This compound serves as an essential intermediate in the preparation of complex organic molecules due to its unique structure and reactivity.In chemical synthesis, Methyl 2-(bromomethyl)-4-cyanobenzoate acts as a valuable source of both the bromomethyl and cyanobenzoate functional groups, enabling the facile introduction of these key moieties into target molecules. The bromomethyl group serves as a versatile synthetic handle that can undergo a variety of chemical transformations, such as nucleophilic substitution, radical reactions, and transition metal-catalyzed cross-coupling reactions. On the other hand, the cyano group provides an important synthetic handle for further derivatization and functionalization.Moreover, the presence of the ester functionality in Methyl 2-(bromomethyl)-4-cyanobenzoate offers additional synthetic opportunities, allowing for the selective modification of the molecule through esterification, hydrolysis, or other transformations. This compound's ability to participate in diverse chemical reactions makes it a valuable tool for the construction of complex molecular scaffolds and the synthesis of bioactive compounds with potential therapeutic applications.Overall, the application of Methyl 2-(bromomethyl)-4-cyanobenzoate in chemical synthesis demonstrates its significant role as a versatile and valuable building block for the preparation of diverse organic compounds with a wide range of functionalities and applications.