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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)-

ethyl 4-cyano-3-fluorobenzoate

CCOC(=O)c1ccc(c(c1)F)C#N Request for Quotation
Chemical Name: ethyl 4-cyano-3-fluorobenzoate
CAS Number: 952183-53-8
Product Number: AG00IIUW(AGN-PC-038225)
Synonyms:
MDL No:
Molecular Formula: C10H8FNO2
Molecular Weight: 193.1744

Identification/Properties

Computed Properties
Molecular Weight:
193.177g/mol
XLogP3:
2
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
3
Exact Mass:
193.054g/mol
Monoisotopic Mass:
193.054g/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
Precautionary Statements:
P280-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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Chemical Structure


Ethyl 4-cyano-3-fluorobenzoate is a versatile compound widely utilized in chemical synthesis. It serves as a key building block in the creation of various pharmaceuticals, agrochemicals, and fine chemicals. Due to its unique chemical structure, this compound can participate in a diverse array of reactions, such as esterification, nucleophilic substitution, and palladium-catalyzed coupling reactions.In organic synthesis, Ethyl 4-cyano-3-fluorobenzoate is commonly employed as a precursor for the synthesis of complex molecules with important biological activities. Its cyano and fluorine functional groups enable the introduction of specific functionalities into the target molecules, enhancing their pharmacological properties or biological activities. Additionally, the ethyl ester moiety provides a handle for further derivatization, allowing for the modification of the compound's physicochemical properties.Furthermore, Ethyl 4-cyano-3-fluorobenzoate can be utilized in medicinal chemistry to design and develop novel drug candidates. By strategically incorporating this molecule into the molecular framework of potential therapeutics, chemists can explore structure-activity relationships, optimize drug potency, and improve selectivity. Its presence in the chemical structure of a drug candidate can influence its pharmacokinetic profile, bioavailability, and metabolic stability.Overall, Ethyl 4-cyano-3-fluorobenzoate plays a crucial role in chemical synthesis by enabling the construction of complex molecules with tailored properties for various applications in pharmaceutical, agricultural, and material science industries. Its versatility and reactivity make it a valuable tool for synthetic chemists striving to access new chemical entities with diverse functionalities and biological activities.