Description

Benzeneacetonitrile, 3-fluoro- (CAS No. 501-00-8) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₆FN. This versatile chemical is widely used in organic synthesis, pharmaceutical research, and material science applications due to its reactive nitrile group and fluorine substitution. It is available in various packaging options to suit laboratory and industrial-scale needs, ensuring compatibility with diverse workflows. The product undergoes stringent quality control to guarantee >99% purity (as verified by GC/HPLC), making it ideal for critical applications such as drug discovery, agrochemical development, and specialty chemical manufacturing. Proper handling requires appropriate personal protective equipment due to its potential toxicity.

Properties

• CAS Number: 501-00-8
• Complexity: 147
• IUPAC Name: 2-(3-fluorophenyl)acetonitrile
• InChI: InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
• InChI Key: DEJPYROXSVVWIE-UHFFFAOYSA-N
• Exact Mass: 135.048427358
• Molecular Formula: C8H6FN
• Molecular Weight: 135.14
• SMILES: C1=CC(=CC(=C1)F)CC#N
• Topological: 23.8
• Monoisotopic Mass: 135.048427358
• Synonyms: 501-00-8, 3-Fluorobenzyl cyanide, m-Fluorophenylacetonitrile, Benzeneacetonitrile, 3-fluoro-, 3-fluorobenzeneacetonitrile, Acetonitrile, (m-fluorophenyl)-, (3-Fluorophenyl)acetonitrile, EINECS 207-918-2, NSC 88318, DTXSID4060107, DTXCID3040776, 207-918-2, inchi=1/c8h6fn/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6h,4h, 3-Fluorophenylacetonitrile, 2-(3-fluorophenyl)acetonitrile, M-FLUOROBENZYL CYANIDE, MFCD00001907, 52V7K4FR47, NSC-88318, 2-(3-fluorophenyl)ethanenitrile, NSC88318, a-Fluorophenylacetonitrile, 3-fluoro-benzeneacetonitrile, 3-Fluoro phenyl acetonitrile, SCHEMBL105857, SCHEMBL525893, UNII-52V7K4FR47, (3-fluoro-phenyl)-acetonitrile, 3-Fluorophenylacetonitrile, 99%, 2-(3-fluoro-phenyl)-acetonitrile, SBB063692, AKOS000119364, AC-9790, CS-W011065, PS-9129, DB-023886, DB-024098, F0256, NS00043070, EN300-20389, Z104477994

3-Fluorobenzyl cyanide serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and bioactive compounds. Researchers utilize this building block for developing CNS-active molecules and receptor-targeted drugs. The compound’s reactivity makes it valuable for nucleophilic substitution reactions and palladium-catalyzed cross-coupling processes. In material science, it contributes to the creation of advanced polymers with enhanced thermal stability.

Safety and Hazards

GHS Hazard Statements

• H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (85.7%): 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (95.9%)
• Acute Tox. 4 (95.9%)
• Skin Irrit. 2 (98%)
• Eye Irrit. 2 (98%)
• Acute Tox. 4 (95.9%)
• STOT SE 3 (85.7%)

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