Description

3-Fluoro-4-methoxybenzonitrile (CAS No. 331-62-4) is a high-purity aromatic nitrile compound with the molecular formula C₈H₆FNO. This fine chemical features a fluorine substituent at the 3-position and a methoxy group at the 4-position of the benzonitrile scaffold, making it a valuable intermediate for pharmaceutical synthesis and materials science research. With a molecular weight of 151.14 g/mol, this compound is characterized by its excellent chemical stability and compatibility with various organic reactions, including nucleophilic substitutions and cross-coupling methodologies. Available in >98% purity (HPLC), it is supplied as a white to off-white crystalline powder, packaged under inert gas to ensure long-term stability. Ideal for researchers developing novel fluorinated compounds or studying structure-activity relationships in medicinal chemistry.

Properties

• CAS Number: 331-62-4
• Complexity: 174
• IUPAC Name: 3-fluoro-4-methoxy-benzonitrile
• InChI: InChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• InChI Key: FEEOVAOEPGQDTJ-UHFFFAOYSA-N
• Exact Mass: 151.043341977
• Molecular Formula: C8H6FNO
• Molecular Weight: 151.14
• SMILES: COC1=C(C=C(C=C1)C#N)F
• Topological: 33
• Monoisotopic Mass: 151.043341977
• Synonyms: 3-Fluoro-4-methoxybenzonitrile, 331-62-4, DTXSID90379095, DTXCID90330121, 608-835-8, 4-Cyano-2-fluoroanisole, MFCD00215835, 2-fluoro-4-cyanoanisole, 3-fluoro-4-methoxy-benzonitrile, Benzonitrile, 3-fluoro-4-methoxy-, 3-fluoro-4-methoxybenzenecarbonitrile, 3-Fluoro-4-methoxybenzonitile, SCHEMBL313099, 3-fluoro-4-methoxy benzonitrile, SCHEMBL16987880, SBB063645, STL195602, 3-Fluoro-4-methoxybenzonitrile, 97%, AKOS005254215, AB04880, CS-W002524, FF69979, PS-6574, 3-fluoranyl-4-methoxy-benzenecarbonitrile, SY016460, DB-028885, F0671, NS00121275, EN300-140891, A821639

Application

3-Fluoro-4-methoxybenzonitrile serves as a key building block in the synthesis of fluorinated pharmaceuticals, particularly in the development of CNS-active compounds and kinase inhibitors. Its electron-withdrawing nitrile group and fluorine substituent make it valuable for designing bioactive molecules with enhanced metabolic stability. Researchers also utilize this compound in materials science for creating liquid crystals and advanced polymers with tailored electronic properties. The methoxy group further enables selective functionalization in palladium-catalyzed coupling reactions.

Safety and Hazards

GHS Hazard Statements

• H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (16.7%): 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 (33.3%)
• Acute Tox. 3 (16.7%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 3 (16.7%)
• STOT SE 3 (16.7%)

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