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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, 3-(1-cyanoethyl)-

N#CC(c1cccc(c1)C(=O)O)C Request for Quotation
Chemical Name: Benzoic acid, 3-(1-cyanoethyl)-
CAS Number: 5537-71-3
Product Number: AG0033G7(AGN-PC-0JM2ZM)
Synonyms:
MDL No:
Molecular Formula: C10H9NO2
Molecular Weight: 175.1840

Identification/Properties

Properties
MP:
143-148 °C
BP:
355.8°C at 760 mmHg
Storage:
Keep in dry area;Room Temperature;
Form:
Solid
Computed Properties
Molecular Weight:
175.187g/mol
XLogP3:
2.2
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
2
Exact Mass:
175.063g/mol
Monoisotopic Mass:
175.063g/mol
Topological Polar Surface Area:
61.1A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
241
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
1
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


3-(1-Cyanoethyl)Benzoic Acid is a versatile compound widely utilized in chemical synthesis as a key building block in the production of various organic compounds. Due to its unique structure and functional groups, this acid is particularly valuable in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. One of the main applications of 3-(1-Cyanoethyl)Benzoic Acid is as a precursor in the synthesis of active pharmaceutical ingredients (APIs) and intermediates for drug development. Its reactivity allows for the introduction of specific functional groups during chemical transformations, enabling the creation of diverse molecular structures with desired biological activities.Additionally, 3-(1-Cyanoethyl)Benzoic Acid serves as a vital intermediate in the production of specialty chemicals used in various industries. Its incorporation into complex organic molecules allows for the modification of physical and chemical properties, making it an essential component in the creation of advanced materials, dyes, and polymers. By participating in selective chemical reactions, this acid enables the fine-tuning of molecular structures to achieve specific properties required for various applications.Moreover, the versatility of 3-(1-Cyanoethyl)Benzoic Acid extends to the field of agrochemical synthesis, where it plays a crucial role in the development of crop protection agents and pest control products. Its ability to undergo diverse chemical transformations facilitates the design and production of novel pesticide molecules with improved efficacy and environmental safety. Through strategic modifications of its chemical structure, this acid contributes to the creation of new generation agrochemicals that address challenges in modern agriculture while minimizing adverse effects on the environment.In summary, 3-(1-Cyanoethyl)Benzoic Acid's significance in chemical synthesis lies in its capacity to act as a versatile building block for the construction of complex organic molecules with tailored properties and functionalities. Its wide-ranging applications in pharmaceutical, agrochemical, and specialty chemical industries highlight its importance as a key component in the synthesis of diverse compounds essential for various applications and sectors.