Description

Benzoic acid, 3-fluoro-, methyl ester (CAS No. 455-68-5), also known as methyl 3-fluorobenzoate, is a high-purity fluorinated aromatic ester with the molecular formula C₈H₇FO₂. This compound is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its structure features a fluorine atom at the meta position of the benzene ring, enhancing its reactivity for electrophilic substitution and cross-coupling reactions. With a molecular weight of 154.14 g/mol, it is a clear to pale-yellow liquid under standard conditions, offering excellent solubility in common organic solvents like dichloromethane, ethanol, and dimethyl sulfoxide (DMSO). Ideal for researchers requiring precise fluorinated intermediates, this product is rigorously tested for purity (typically ≥98% by GC) and is supplied in sealed, light-resistant containers to ensure stability.

Properties

• CAS Number: 455-68-5
• Complexity: 147
• IUPAC Name: methyl 3-fluorobenzoate
• InChI: InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChI Key: YXZNVLYXBIIIOB-UHFFFAOYSA-N
• Exact Mass: 154.04300762
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.14
• SMILES: COC(=O)C1=CC(=CC=C1)F
• Topological: 26.3
• Monoisotopic Mass: 154.04300762
• Synonyms: Methyl 3-fluorobenzoate, benzoic acid, 3-fluoro-, methyl ester, 3-Fluorobenzoic acid, methyl ester, 3-F-C6H4-COOCH3, DTXSID00334579, DTXCID10285669, inchi=1/c8h7fo2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5h,1h, yxznvlyxbiiiob-uhfffaoysa-n, 455-68-5, 3-fluorobenzoic acid methyl ester, MFCD03094302, methyl m-fluorobenzoate, Methyl 3-fluorobenzoate #, SCHEMBL422919, SCHEMBL1056526, SCHEMBL3982238, SCHEMBL4390548, SCHEMBL6971317, SCHEMBL7521582, CHEMBL4570506, 3-fluoro-benzoic acid methyl ester, AB9708, SBB065039, AKOS008904748, CS-W019585, PS-8879, EN300-140895

Application

Methyl 3-fluorobenzoate is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals, including potential kinase inhibitors and anti-inflammatory agents. Its meta-fluorine substitution makes it valuable for studying structure-activity relationships (SAR) in drug design. Additionally, it serves as a precursor in the production of liquid crystals and specialty polymers. Researchers also employ it in palladium-catalyzed cross-coupling reactions, such as Suzuki-Miyaura couplings, to introduce fluorinated aromatic motifs into complex molecules.

Safety and Hazards

GHS Hazard Statements

• H227 (33.3%): Combustible liquid [Warning Flammable liquids]
• H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
• H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (33.3%)
• Acute Tox. 3 (33.3%)
• Skin Irrit. 2 (66.7%)
• Eye Irrit. 2A (66.7%)
• STOT SE 3 (66.7%)

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