Description

Ethyl 3-cyanobenzoate (CAS No. 2463-16-3) is a high-purity organic compound with the molecular formula C₁₀H₉NO₂, widely utilized in pharmaceutical and chemical research. This ester derivative of 3-cyanobenzoic acid exhibits excellent reactivity, making it a valuable intermediate in synthetic organic chemistry. Its structure features a cyano group at the meta position of the benzene ring, enhancing its utility in nucleophilic substitution and condensation reactions. Ethyl 3-cyanobenzoate is supplied as a crystalline solid with ≥98% purity (HPLC), ensuring consistency for sensitive applications. Suitable for use in peptide coupling, heterocycle synthesis, and as a precursor for agrochemicals, this compound is rigorously tested for impurities (GC/MS, NMR). Packaged under inert gas to prevent degradation, it is ideal for researchers requiring reliable and high-quality building blocks.

Properties

• CAS Number: 2463-16-3
• Complexity: 228
• IUPAC Name: ethyl 3-cyanobenzoate
• InChI: InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3
• InChI Key: ZKXMKMLGUYSGNS-UHFFFAOYSA-N
• Exact Mass: 175.063328530
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.18
• SMILES: CCOC(=O)C1=CC=CC(=C1)C#N
• Topological: 50.1
• Monoisotopic Mass: 175.063328530
• Synonyms: ETHYL 3-CYANOBENZOATE, 2463-16-3, 873-534-2, 3-Cyanobenzoic acid ethyl ester, MFCD03086010, Benzoic acid, 3-cyano-, ethyl ester, ethyl m-cyanobenzoate, ETHYL3-CYANOBENZOATE, SCHEMBL1505251, SCHEMBL10332439, SCHEMBL10987144, ZKXMKMLGUYSGNS-UHFFFAOYSA-N, DTXSID901347470, AKOS008949355, FC66858, AS-57495, SY327046, DB-171220, CS-0151746, C74269, Q63396523

Application

Ethyl 3-cyanobenzoate serves as a versatile intermediate in the synthesis of pharmaceuticals, particularly in the development of active pharmaceutical ingredients (APIs) and agrochemicals. Its cyano and ester functional groups enable participation in multi-step reactions, including hydrolysis, reduction, and cyclization. Researchers employ it in the preparation of benzamide derivatives and as a precursor for heterocyclic compounds like quinazolines. The compound is also used in material science for designing liquid crystals and specialty polymers.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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