Description

Methyl 4-cyanobenzoate (CAS No. 1129-35-7) is a high-purity organic compound with the molecular formula C₉H₇NO₂, widely utilized in pharmaceutical synthesis, agrochemical research, and advanced material development. This ester derivative of 4-cyanobenzoic acid appears as a white to off-white crystalline powder with a molecular weight of 161.16 g/mol. Its unique structure, featuring both ester and nitrile functional groups, makes it a versatile building block for nucleophilic substitution reactions, hydrolysis, and coupling reactions. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in securely sealed packaging under inert conditions to guarantee stability. Ideal for use as an intermediate in heterocyclic chemistry, liquid crystal synthesis, and polymer modification.

Properties

• CAS Number: 1129-35-7
• Complexity: 208
• IUPAC Name: methyl 4-cyanobenzoate
• InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3
• InChI Key: KKZMIDYKRKGJHG-UHFFFAOYSA-N
• Exact Mass: 161.047678466
• Molecular Formula: C9H7NO2
• Molecular Weight: 161.16
• SMILES: COC(=O)C1=CC=C(C=C1)C#N
• Topological: 50.1
• Monoisotopic Mass: 161.047678466
• Synonyms: Methyl 4-cyanobenzoate, 1129-35-7, 4-Cyanobenzoic acid methyl ester, Benzoic acid, 4-cyano-, methyl ester, Methyl p-cyanobenzoate, Benzoic acid, p-cyano-, methyl ester, F8FMS7O8XG, EINECS 214-443-4, 4-(Methoxycarbonyl)benzonitrile, p-Cyanobenzoic acid methyl ester, DTXSID9022150, DTXCID902150, 214-443-4, methyl-4-cyanobenzoate, 4-cyano-benzoic acid methyl ester, MFCD00001823, methyl4-cyanobenzoate, UNII-F8FMS7O8XG, 4-Cyanobenzoic Acid Methyl Ester; p-Cyanobenzoic Acid Methyl Ester; 4-(Methoxycarbonyl)benzonitrile; Methyl p-Cyanobenzoate; p-Cyanobenzoic Acid Methyl Ester;, 4-CYAN-BENZOIC ACID-METHYL ESTER, SCHEMBL7393, Methyl 4-cyanobenzoate, 99%, 4-cyanobenzoic acid methylester, SCHEMBL6965607, SCHEMBL17046254, SCHEMBL26130349, ALBB-018627, SBB057292, AKOS000278861, AC-7339, CS-W019823, FM11948, TS-02142, DB-041139, C1119, NS00023666, ST50407998, EN300-60642, AC-907/25014377, Q27277813, Z18372983, InChI=1/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H

Application

Methyl 4-cyanobenzoate serves as a critical intermediate in the synthesis of pharmaceutical compounds, particularly in the production of angiotensin II receptor antagonists. It is employed in agrochemical research for developing novel pesticides and herbicides due to its reactive nitrile group. The compound also finds use in material science for modifying polymer backbones and synthesizing liquid crystalline materials with tailored dielectric properties.

Safety and Hazards

GHS Hazard Statements

• H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (12.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (62.5%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (62.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (87.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (62.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (87.5%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (87.5%)
• Skin Irrit. 2 (62.5%)
• Eye Irrit. 2A (62.5%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (87.5%)
• STOT SE 3 (62.5%)

If you are interested or have any questions, please contact us at support@atomfair.com

Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.