Description

4-Formyl-3-methoxybenzonitrile (CAS No. 21962-45-8) is a high-purity organic compound with the molecular formula C₉H₇NO₂. This aromatic nitrile derivative features both formyl and methoxy functional groups, making it a versatile intermediate for synthetic chemistry applications. Its well-defined structure (IUPAC name: 4-formyl-3-methoxybenzonitrile) ensures consistent reactivity in nucleophilic additions, condensation reactions, and other transformations. Supplied as a fine crystalline powder with ≥95% purity (HPLC), this compound is ideal for pharmaceutical research, material science, and specialty chemical synthesis. Each batch undergoes rigorous QC testing including NMR, HPLC, and mass spectrometry to guarantee optimal performance. Packaged under inert gas in amber glass vials to ensure stability during shipping and storage.

Properties

• CAS Number: 21962-45-8
• Complexity: 206
• IUPAC Name: 4-formyl-3-methoxy-benzonitrile
• InChI: InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3
• InChI Key: ZXENVSJZOHXCKL-UHFFFAOYSA-N
• Exact Mass: 161.047678466
• Molecular Formula: C9H7NO2
• Molecular Weight: 161.16
• SMILES: COC1=C(C=CC(=C1)C#N)C=O
• Topological: 50.1
• Monoisotopic Mass: 161.047678466
• Synonyms: 4-formyl-3-methoxybenzonitrile, 21962-45-8, DTXSID20586553, DTXCID70537318, 804-777-4, 4-CYANO-2-METHOXYBENZALDEHYDE, MFCD07779491, 4-formyl-3-methoxy-benzonitrile, 2-methoxy-4-cyanobenzaldehyde, 4-Cyaon-2-methoxybenzaldehyde, SCHEMBL1398327, CL8346, AKOS006228725, CS-W018926, AC-37575, AS-18816, SY038704, 4-cyano-2-methoxybenzaldehyde, AldrichCPR, DB-045735, NS00005013, EC 804-777-4, EN300-6414075, Z1198174338

Application

4-Formyl-3-methoxybenzonitrile serves as a key building block in the synthesis of pharmaceutical intermediates, particularly for angiotensin receptor blockers and CNS-active compounds. The formyl group enables Schiff base formation for heterocyclic synthesis, while the methoxy moiety provides electron-donating effects for electrophilic substitutions. Researchers utilize this compound in the development of liquid crystal materials due to its rigid aromatic core and polar substituents. It also finds application in metal-organic framework (MOF) construction as a functionalized linker molecule.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P273, 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

Hazard Classes and Categories

• Acute Tox. 4 (16.7%)
• Acute Tox. 4 (16.7%)
• Skin Irrit. 2 (50%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (16.7%)
• STOT SE 3 (50%)
• Aquatic Chronic 3 (50%)

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