Description

3-Cyano-4-fluorobenzoic acid (CAS No. 171050-06-9) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₄FNO₂. This specialty chemical features a benzoic acid scaffold substituted with a cyano group at the 3-position and a fluorine atom at the 4-position, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 165.12 g/mol, this white to off-white crystalline powder is ideal for pharmaceutical intermediates, agrochemical research, and materials science. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in sealed containers under inert atmosphere to guarantee stability. Suitable for use in Suzuki couplings, amide formations, and other C-C bond forming reactions.

Properties

• CAS Number: 171050-06-9
• Complexity: 232
• IUPAC Name: 3-cyano-4-fluoro-benzoic acid
• InChI: InChI=1S/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)
• InChI Key: JMHGATOBRPWPBZ-UHFFFAOYSA-N
• Exact Mass: 165.02260653
• Molecular Formula: C8H4FNO2
• Molecular Weight: 165.12
• SMILES: C1=CC(=C(C=C1C(=O)O)C#N)F
• Topological: 61.1
• Monoisotopic Mass: 165.02260653
• Synonyms: 3-cyano-4-fluorobenzoic acid, 171050-06-9, DTXSID10378782, DTXCID00329809, 630-315-4, 3-cyano-4-fluoro-benzoic Acid, MFCD03094339, Benzoic acid, 3-cyano-4-fluoro-, cyano-4-fluorobenzoic acid, 3-Cyano-4-fluorobenzoicacid, 4-Fluoro-3-cyanobenzoic acid, SCHEMBL356343, CS-WAA0109, JMHGATOBRPWPBZ-UHFFFAOYSA-N, SBB087879, AKOS015912376, FC11266, PS-6754, AC-26032, SY013919, DB-064806, CS-0035061, EN300-126507, Z1255365356

Application

3-Cyano-4-fluorobenzoic acid serves as a key building block in medicinal chemistry for the synthesis of kinase inhibitors and other bioactive molecules. The compound’s fluorine and cyano groups enable precise modulation of electronic properties in drug candidates. Researchers utilize this intermediate in the development of PET radiotracers due to the fluorine-19 isotope. It also finds application in liquid crystal materials and advanced polymer synthesis where its dipolar characteristics are exploited.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

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

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