Description

3-Fluoro-5-methylbenzonitrile (CAS: 216976-30-6) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₆FN. This versatile intermediate is widely used in pharmaceutical research, agrochemical synthesis, and advanced material development. The compound features a benzonitrile core substituted with a fluorine atom at the 3-position and a methyl group at the 5-position, offering unique reactivity for cross-coupling reactions, nucleophilic substitutions, and other fine chemical transformations. Available in research quantities (milligram to kilogram scale), our product is rigorously quality-controlled via GC/HPLC, NMR, and mass spectrometry to ensure ≥98% purity. Suitable for use as a building block in medicinal chemistry, this compound is provided in secure, light-resistant packaging with detailed technical documentation including COA and SDS.

Properties

• CAS Number: 216976-30-6
• Complexity: 158
• IUPAC Name: 3-fluoro-5-methyl-benzonitrile
• InChI: InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
• InChI Key: GKUQCZSZQBEHCP-UHFFFAOYSA-N
• Exact Mass: 135.048427358
• Molecular Formula: C8H6FN
• Molecular Weight: 135.14
• SMILES: CC1=CC(=CC(=C1)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 135.048427358
• Synonyms: 3-Fluoro-5-methylbenzonitrile, 216976-30-6, DTXSID60380936, DTXCID40331961, MFCD03094312, 5-fluoro-3-methylbenzenecarbonitrile, 5-FLUORO-3-METHYLBENZONITRILE, SCHEMBL255241, SCHEMBL3945600, GKUQCZSZQBEHCP-UHFFFAOYSA-N, SBB063640, AKOS005259317, CS-W003000, FF64152, PS-9121, AC-26133, SY016477, DB-023822, EN300-112741

3-Fluoro-5-methylbenzonitrile serves as a key synthetic intermediate for developing novel pharmaceutical compounds, particularly in CNS drug research. Its electron-withdrawing nitrile and fluorine groups make it valuable for constructing biologically active molecules through Suzuki-Miyaura or Buchwald-Hartwig couplings. The methyl substitution provides additional steric control in metal-catalyzed reactions. Researchers also utilize this compound in material science for designing liquid crystals and organic semiconductors.

Safety and Hazards

GHS Hazard Statements

• H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (83.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (83.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (16.7%)
• Acute Tox. 4 (83.3%)
• Acute Tox. 3 (16.7%)
• Acute Tox. 4 (83.3%)
• Skin Irrit. 2 (83.3%)
• Eye Irrit. 2A (83.3%)
• Acute Tox. 4 (83.3%)
• STOT SE 3 (16.7%)

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