Description

5-Fluoro-2-methylbenzonitrile (CAS No. 77532-79-7) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₆FN. This versatile intermediate is widely used in pharmaceutical, agrochemical, and materials science research due to its reactive nitrile group and fluorine substitution. Our product is synthesized under strict quality control, ensuring ≥98% purity (HPLC) with detailed analytical data (GC-MS, ¹H/¹³C NMR) provided. Available in quantities from grams to kilograms, it’s packaged in amber glass bottles under inert atmosphere for optimal stability. Ideal for Suzuki couplings, heterocycle synthesis, and as a building block for bioactive molecules.

• IUPAC Name: 5-fluoro-2-methylbenzonitrile
• Molecular Weight: 135.14 g/mol
• Appearance: White to off-white crystalline solid
• Melting Point: 32-35°C
• Storage: 2-8°C under nitrogen

Properties

• CAS Number: 77532-79-7
• Complexity: 158
• IUPAC Name: 5-fluoro-2-methyl-benzonitrile
• InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
• InChI Key: IBRODYNXELBTJC-UHFFFAOYSA-N
• Exact Mass: 135.048427358
• Molecular Formula: C8H6FN
• Molecular Weight: 135.14
• SMILES: CC1=C(C=C(C=C1)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 135.048427358
• Synonyms: 5-Fluoro-2-methylbenzonitrile, 77532-79-7, DTXSID30335034, DTXCID80286123, 623-177-1, ibrodynxelbtjc-uhfffaoysa-n, 2-cyano-4-fluorotoluene, 5-Fluoro-2-methyl-benzonitrile, 5-fluoro-2-methylbenzenecarbonitrile, MFCD00042295, 2-methyl-5-fluorobenzonitrile, Benzonitrile, 5-fluoro-2-methyl-, 3-FLUORO-6-METHYLBENZONITRILE, 5-?Fluoro-?2-?methylbenzonitrile, SCHEMBL101523, SCHEMBL310301, SCHEMBL5842498, SCHEMBL25394573, BCP24596, SBB055288, 5-Fluoro-2-methylbenzonitrile, 98%, AKOS009158106, AC-4087, CS-W013357, PS-9123, DB-031145, F0747, ST51016188, EN300-62619, Z979747062

Application

5-Fluoro-2-methylbenzonitrile serves as a key intermediate in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and CNS-active compounds. Its electron-withdrawing properties make it valuable for constructing heterocyclic scaffolds in medicinal chemistry. Researchers utilize this compound in palladium-catalyzed cross-coupling reactions to create biaryl systems for drug discovery programs. The fluorine moiety enhances metabolic stability and bioavailability in candidate molecules.

Safety and Hazards

GHS Hazard Statements

• H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (14.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (95.8%): 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 (14.6%)
• Acute Tox. 4 (14.6%)
• Skin Irrit. 2 (97.9%)
• Eye Dam. 1 (83.3%)
• Eye Irrit. 2 (14.6%)
• Acute Tox. 4 (14.6%)
• STOT SE 3 (95.8%)

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