Description

4-Cyano-2-fluorobenzoic acid (CAS No. 164149-28-4) is a high-purity fluorinated benzoic acid derivative with the molecular formula C₈H₄FNO₂. This compound features a cyano group at the para position and a fluorine substituent at the ortho position relative to the carboxylic acid functionality, making it a versatile intermediate for pharmaceutical, agrochemical, and materials science research. Its IUPAC name is 4-cyano-2-fluorobenzoic acid, and it is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC). Ideal for coupling reactions, metal-catalyzed transformations, and as a building block for heterocyclic synthesis, this product is rigorously tested for consistency and stored under controlled conditions to ensure stability. Available in scalable quantities from milligrams to kilograms, it is packaged in amber glass vials or sealed polyethylene containers to prevent degradation.

Properties

• CAS Number: 164149-28-4
• Complexity: 232
• IUPAC Name: 4-cyano-2-fluoro-benzoic acid
• InChI: InChI=1S/C8H4FNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
• InChI Key: KEJMSTJTAWACNI-UHFFFAOYSA-N
• Exact Mass: 165.02260653
• Molecular Formula: C8H4FNO2
• Molecular Weight: 165.12
• SMILES: C1=CC(=C(C=C1C#N)F)C(=O)O
• Topological: 61.1
• Monoisotopic Mass: 165.02260653
• Synonyms: 4-Cyano-2-fluorobenzoic acid, 164149-28-4, DTXSID00343580, DTXCID90294658, 626-661-0, 2-Fluoro-4-cyanobenzoic acid, Benzoic acid, 4-cyano-2-fluoro-, 4-cyano-2-fluorobenzoicacid, MFCD03094454, 4-Carboxy-3-fluorobenzonitrile, 4-cyano-2-fluoro-benzoic acid, 2-fluoro4-cyanobenzoic acid, SCHEMBL389029, 4-cyano-2-fluoro benzoic acid, 4-Cyano-2-fluorobenzoic acid #, CL8116, SBB028478, STK296506, 4-Cyano-2-fluorobenzoic acid, 97%, AKOS000113194, AC-3940, CS-W008006, FS-2429, SY014945, A3645, C2051, ST50408476, EN300-98271

Application

4-Cyano-2-fluorobenzoic acid is widely used as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs), particularly for fluorinated drug candidates targeting CNS and metabolic disorders. Its electron-withdrawing cyano and fluorine groups enhance reactivity in nucleophilic aromatic substitution (S_NAr) reactions, making it valuable for constructing complex heterocycles. Researchers also employ it in the development of liquid crystal materials and agrochemicals due to its ability to modulate electronic and steric properties. The compound’s carboxylic acid moiety allows for further derivatization via esterification or amide coupling.

Safety and Hazards

GHS Hazard Statements

• H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (12.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (87.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (12.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (10.6%): 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (95.7%)
• Skin Irrit. 2 (12.8%)
• Eye Dam. 1 (87.2%)
• Eye Irrit. 2 (12.8%)
• STOT SE 3 (10.6%)

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