Description

3-Fluoro-4-methylbenzonitrile (CAS No. 170572-49-3) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₆FN. This specialty chemical is widely used in pharmaceutical and agrochemical research as a versatile building block for synthesizing complex molecules. Its unique structure, featuring both a fluorine substituent and a nitrile group on a methyl-substituted benzene ring, makes it valuable for medicinal chemistry applications, including drug discovery and development. Our product is rigorously tested to ensure ≥97% purity (GC), with trace metals and residual solvents meeting stringent industry standards. It is supplied as a white to off-white crystalline solid with excellent stability under recommended storage conditions (2-8°C in a tightly sealed container).

Key Specifications:
• CAS Number: 170572-49-3
• Molecular Weight: 135.14 g/mol
• Purity: ≥97% (GC)
• Melting Point: 45-50°C
• Boiling Point: 230-232°C
• Density: 1.12 g/cm³
• Refractive Index: n²⁰_D 1.506

Properties

• CAS Number: 170572-49-3
• Complexity: 158
• IUPAC Name: 3-fluoro-4-methyl-benzonitrile
• InChI: InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• InChI Key: KUQQONVKIURIQU-UHFFFAOYSA-N
• Exact Mass: 135.048427358
• Molecular Formula: C8H6FN
• Molecular Weight: 135.14
• SMILES: CC1=C(C=C(C=C1)C#N)F
• Topological: 23.8
• Monoisotopic Mass: 135.048427358
• Synonyms: 3-Fluoro-4-methylbenzonitrile, 170572-49-3, DTXSID10342862, DTXCID70293942, 626-846-6, 3-Fluoro-p-tolunitrile, 2-Fluoro-4-cyanotoluene, 3-fluoro-4-methylbenzenecarbonitrile, 4-cyano-2-fluorotoluene, Benzonitrile, 3-fluoro-4-methyl-, MFCD00153174, 3-fluoro-4methylbenzonitrile, SCHEMBL100004, SCHEMBL1312849, 4-Methyl-3-fluoro-benzonitrile, 3-Fluoro-4-methylbenzonitrile #, BCP24581, SBB055119, STK094750, 3-Fluoro-4-methylbenzonitrile, 97%, AKOS001426179, AC-5995, CS-W002443, PS-9119, UPCMLD0ENAT5900977:001, DB-023773, F0424, ST50949434, EN300-21710

3-Fluoro-4-methylbenzonitrile serves as a key intermediate in organic synthesis, particularly for constructing fluorinated pharmaceutical compounds where the combination of fluorine and nitrile functionalities enhances biological activity and metabolic stability. It is commonly employed in palladium-catalyzed cross-coupling reactions to create biaryl structures prevalent in drug candidates. The compound also finds use in material science for developing liquid crystals and specialty polymers. Researchers utilize its reactive nitrile group for further derivatization into amides, acids, or heterocycles through standard chemical transformations.

Safety and Hazards

GHS Hazard Statements

• H302 (16%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (16%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (14%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (80%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (14%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (16%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (12%): 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 (16%)
• Acute Tox. 4 (16%)
• Skin Irrit. 2 (14%)
• Eye Dam. 1 (80%)
• Eye Irrit. 2A (14%)
• Acute Tox. 4 (16%)
• STOT SE 3 (12%)

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