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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-cyano-4-fluoro-, methyl ester

COC(=O)c1ccc(cc1C#N)F Request for Quotation
Chemical Name: Benzoic acid, 2-cyano-4-fluoro-, methyl ester
CAS Number: 127510-96-7
Product Number: AG000X4H(AGN-PC-0MWV07)
Synonyms:
MDL No:
Molecular Formula: C9H6FNO2
Molecular Weight: 179.1478

Identification/Properties

Computed Properties
Molecular Weight:
179.15g/mol
XLogP3:
1.6
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
179.038g/mol
Monoisotopic Mass:
179.038g/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 2-cyano-4-fluorobenzoate is a versatile compound commonly used in chemical synthesis as a key building block. Its unique chemical properties make it an essential reagent in various organic reactions, including esterifications, nucleophilic substitutions, and deprotections. This compound serves as a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, and fine chemicals.In organic synthesis, methyl 2-cyano-4-fluorobenzoate acts as both a nucleophile and an electrophile, enabling the formation of complex molecular structures with high efficiency. Its cyano and ester functional groups make it a valuable precursor for the introduction of other substituents, allowing chemists to tailor the compound for specific applications. Additionally, the fluorine atom enhances the compound's reactivity and stability, enabling precise control over reaction conditions.Overall, the application of methyl 2-cyano-4-fluorobenzoate in chemical synthesis highlights its importance in modern organic chemistry as a strategic reagent for the construction of diverse chemical entities.