Description

3-Fluorobenzonitrile (CAS No. 403-54-3) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₇H₄FN. This specialty chemical is widely utilized in pharmaceutical synthesis, agrochemical production, and advanced material research due to its reactive nitrile group and fluorine substitution at the meta position. The compound is supplied as a clear to pale yellow liquid with a characteristic aromatic odor, offering excellent solubility in common organic solvents such as ethanol, acetone, and dichloromethane. Our product undergoes rigorous QC testing including GC analysis (purity ≥98%) and moisture content verification to ensure batch-to-batch consistency for critical applications. Proper storage in amber glass bottles under inert atmosphere at 2-8°C is recommended to maintain stability.

Key Specifications:
– Molecular Weight: 121.11 g/mol
– Boiling Point: 205-207°C
– Density: 1.14 g/cm³ at 25°C
– Refractive Index: n_D²⁰ 1.495-1.497
– Flash Point: 85°C (closed cup)

Properties

• CAS Number: 403-54-3
• Complexity: 135
• IUPAC Name: 3-fluorobenzonitrile
• InChI: InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• InChI Key: JZTPKAROPNTQQV-UHFFFAOYSA-N
• Exact Mass: 121.032777294
• Molecular Formula: C7H4FN
• Molecular Weight: 121.11
• SMILES: C1=CC(=CC(=C1)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 121.032777294
• Synonyms: 3-Fluorobenzonitrile, Benzonitrile, 3-fluoro-, EINECS 206-963-5, NSC 88310, DTXSID0059954, 3-FLUORO-BENZOIC ACID-NITRILE, DTXCID7039751, 206-963-5, inchi=1/c7h4fn/c8-7-3-1-2-6(4-7)5-9/h1-4, jztpkaropntqqv-uhfffaoysa-n, 403-54-3, m-Fluorobenzonitrile, m-Cyanofluorobenzene, Benzonitrile, m-fluoro-, MFCD00001797, 3-fluoro-Benzonitrile, 92WAP6RV75, NSC-88310, 3-fluorobenzenecarbonitrile, NSC88310, 3-flourobenzonitrile, 5-fluorobenzonitrile, 3-fluoro benzonitrile, fluorobenzenecarbonitrile, 3-Fluorobenzonitrile, 98%, NCIOpen2_001525, UNII-92WAP6RV75, SCHEMBL27900, SCHEMBL38165, SCHEMBL184366, SCHEMBL349742, SCHEMBL350470, BCP30984, CK2127, SBB063653, STL169024, AKOS001079365, AC-2760, CS-W013568, PS-9224, 1-Cyano-3-fluorobenzene;m-Fluorobenzonitrile, F0219, NS00043756, EN300-09449, Z56346951, F9995-1504

Application

3-Fluorobenzonitrile serves as a versatile building block in medicinal chemistry for the synthesis of fluorinated heterocycles and active pharmaceutical ingredients (APIs). The compound finds particular utility in Suzuki-Miyaura cross-coupling reactions to create biaryl structures common in drug discovery. Researchers also employ it as a precursor for fluorinated liquid crystals and advanced polymer materials with enhanced thermal stability. In agrochemical applications, it functions as an intermediate for novel pesticides and herbicides with improved environmental profiles.

Safety and Hazards

GHS Hazard Statements

• H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (12.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (10.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (93.8%): 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+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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. 4 (95.8%)
• Acute Tox. 3 (12.5%)
• Skin Irrit. 2 (95.8%)
• Eye Dam. 1 (83.3%)
• Eye Irrit. 2 (12.5%)
• Acute Tox. 4 (10.4%)
• STOT SE 3 (93.8%)

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