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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-chloro-5-cyano-, methyl ester

COC(=O)c1cc(C#N)ccc1Cl Request for Quotation
Chemical Name: Benzoic acid, 2-chloro-5-cyano-, methyl ester
CAS Number: 914106-36-8
Product Number: AG006N7O(AGN-PC-0WALF2)
Synonyms:
MDL No:
Molecular Formula: C9H6ClNO2
Molecular Weight: 195.6024

Identification/Properties

Properties
MP:
100-103℃
BP:
294.4±25.0°C at 760 mmHg
Storage:
Room Temperature;
Form:
Solid
Computed Properties
Molecular Weight:
195.602g/mol
XLogP3:
3.1
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
2
Exact Mass:
195.009g/mol
Monoisotopic Mass:
195.009g/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-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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Chemical Structure


Methyl 2-chloro-5-cyanobenzoate is a versatile compound commonly used in chemical synthesis as a key intermediate in the production of various pharmaceuticals, agrochemicals, and advanced materials. Its unique structure allows for the introduction of important functional groups at strategic positions, making it an essential building block in organic chemistry.In chemical synthesis, Methyl 2-chloro-5-cyanobenzoate serves as a valuable starting material for the preparation of biologically active compounds such as pharmaceutical ingredients and pesticide formulations. Its reactivity enables the selective modification of its functional groups, facilitating the creation of complex molecular structures with specific properties and activities.Furthermore, this compound plays a crucial role in the development of new synthetic methodologies and strategies for the efficient and cost-effective production of fine chemicals. Its versatility and compatibility with a wide range of reaction conditions make it a preferred choice for chemists seeking to streamline synthetic routes and optimize process efficiency.Overall, Methyl 2-chloro-5-cyanobenzoate's significance in chemical synthesis lies in its ability to facilitate the construction of diverse molecular frameworks with tailored functionalities, making it an indispensable tool for researchers and industry professionals alike.