Description

Methyl 2-cyano-4-fluorobenzoate (CAS No. 127510-96-7) is a high-purity organic compound with the molecular formula C₉H₆FNO₂. This specialty chemical is widely utilized in pharmaceutical and agrochemical research due to its versatile reactivity as a fluorinated benzoate ester. The compound features a cyano group at the ortho position and a fluorine substituent at the para position, making it a valuable building block for the synthesis of complex molecules. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in sealed containers under inert atmosphere to guarantee stability. Available in quantities from grams to kilograms, it is ideal for medicinal chemistry, material science, and cross-coupling reactions.

Key Specifications:
– CAS: 127510-96-7
– Molecular Weight: 179.15 g/mol
– Appearance: White to off-white crystalline powder
– Melting Point: Data available upon request
– Storage: 2-8°C under inert gas

Properties

• CAS Number: 127510-96-7
• Complexity: 245
• IUPAC Name: methyl 2-cyano-4-fluoro-benzoate
• InChI: InChI=1S/C9H6FNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-4H,1H3
• InChI Key: BCYCPVRVZPDHEC-UHFFFAOYSA-N
• Exact Mass: 179.03825660
• Molecular Formula: C9H6FNO2
• Molecular Weight: 179.15
• SMILES: COC(=O)C1=C(C=C(C=C1)F)C#N
• Topological: 50.1
• Monoisotopic Mass: 179.03825660
• Synonyms: METHYL 2-CYANO-4-FLUOROBENZOATE, 127510-96-7, Benzoic acid, 2-cyano-4-fluoro-, methyl ester, DTXSID90433727, DTXCID60384555, 892-836-5, MFCD11975805, 2-Cyano-4-fluorobenzoic acid methy ester, Methyl 2-cyano-4-fluoro-benzoate, SCHEMBL162217, BCYCPVRVZPDHEC-UHFFFAOYSA-N, CL8535, AKOS016000378, METHYL2-CYANO-4-FLUOROBENZOATE, GS-5953, SB73982, SY029150, 2-Cyano-4-fluoro-benzoic acid methyl ester, DB-370744, CS-0112410, EN300-7365971, Z1255424743

Application

Methyl 2-cyano-4-fluorobenzoate serves as a key intermediate in the synthesis of fluorinated active pharmaceutical ingredients (APIs) and liquid crystal materials. Its electron-withdrawing cyano and fluoro groups make it particularly useful in Suzuki-Miyaura and other palladium-catalyzed coupling reactions. Researchers employ this compound in the development of kinase inhibitors and PET radiotracer precursors due to its metabolic stability imparted by the fluorine atom. It is also investigated in material science for constructing fluorinated polyesters with enhanced thermal properties.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (50%): 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]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• 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

Hazard Classes and Categories

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

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