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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)-

methyl 3-bromo-4-cyanobenzoate

COC(=O)c1ccc(c(c1)Br)C#N Request for Quotation
Chemical Name: methyl 3-bromo-4-cyanobenzoate
CAS Number: 942598-44-9
Product Number: AG005ZMN(AGN-PC-0425H9)
Synonyms:
MDL No:
Molecular Formula: C9H6BrNO2
Molecular Weight: 240.0534

Identification/Properties

Properties
Storage:
Keep in dry area;2-8℃;
Computed Properties
Molecular Weight:
240.056g/mol
XLogP3:
2.2
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
2
Exact Mass:
238.958g/mol
Monoisotopic Mass:
238.958g/mol
Topological Polar Surface Area:
50.1A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
245
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
Precautionary Statements:
P280-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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Chemical Structure


Methyl 3-bromo-4-cyanobenzoate is a crucial reagent widely utilized in chemical synthesis, particularly in the field of organic chemistry. This compound serves as a versatile building block in the creation of various pharmaceuticals, agrochemicals, and fine chemicals. The presence of the bromo and cyano functional groups within its molecular structure allows for diverse synthetic pathways, enabling the formation of complex molecular architectures. In organic synthesis, Methyl 3-bromo-4-cyanobenzoate acts as a key intermediate in the preparation of advanced materials and bioactive compounds. Its strategic positioning in synthetic routes facilitates the introduction of specific functionalities and molecular modifications, contributing to the development of innovative chemical entities with potential applications across a range of industries.