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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)-

2-bromo-4-cyanobenzoic acid

N#Cc1ccc(c(c1)Br)C(=O)O Request for Quotation
Chemical Name: 2-bromo-4-cyanobenzoic acid
CAS Number: 956218-04-5
Product Number: AG00IJ98(AGN-PC-046LHS)
Synonyms:
MDL No:
Molecular Formula: C8H4BrNO2
Molecular Weight: 226.0269

Identification/Properties

Computed Properties
Molecular Weight:
226.029g/mol
XLogP3:
2.2
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
1
Exact Mass:
224.943g/mol
Monoisotopic Mass:
224.943g/mol
Topological Polar Surface Area:
61.1A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
233
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

NMR Spectrum

Other Analytical Data

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Chemical Structure


2-Bromo-4-cyanobenzoic acid is a versatile compound that finds extensive use in chemical synthesis, particularly in the field of organic chemistry. This compound serves as a key building block in the creation of various pharmaceuticals, agrochemicals, and advanced materials due to its unique chemical properties and reactivity. In chemical synthesis, 2-Bromo-4-cyanobenzoic acid functions as a valuable intermediate, allowing chemists to introduce structural complexity and functional groups into target molecules. This compound can be employed for the synthesis of diverse compounds such as heterocycles, peptides, and complex organic molecules through various reactions including coupling, esterification, and nucleophilic substitution. Its ability to undergo selective transformations and participate in diverse chemical reactions make 2-Bromo-4-cyanobenzoic acid an indispensable tool in the toolkit of synthetic chemists aiming to access novel compounds with potential applications in pharmaceuticals, materials science, and beyond.