Description

p-Fluorobenzoylacetonitrile (CAS No. 4640-67-9) is a high-purity fluorinated organic compound with the molecular formula C₉H₆FNO and IUPAC name 3-(4-fluorophenyl)-3-oxopropanenitrile. This specialized chemical is widely utilized in pharmaceutical research, agrochemical synthesis, and advanced material science due to its unique fluorinated aromatic structure and reactive nitrile group. Our product is rigorously tested to ensure ≥98% purity (HPLC/GC) and is supplied as a crystalline solid with excellent shelf stability under recommended storage conditions (2-8°C in inert atmosphere). The compound’s distinctive molecular architecture makes it particularly valuable as:

• A key intermediate in the synthesis of fluorinated heterocycles
• A building block for bioactive molecule development
• A precursor for advanced materials with tailored electronic properties

Each batch is accompanied by comprehensive analytical documentation including ¹H NMR, ¹³C NMR, and mass spectrometry data to ensure reproducibility in sensitive applications.

Properties

• CAS Number: 4640-67-9
• Complexity: 210
• IUPAC Name: 3-(4-fluorophenyl)-3-oxo-propanenitrile
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
• InChI Key: LOJBBLDAJBJVBZ-UHFFFAOYSA-N
• Exact Mass: 163.043341977
• Molecular Formula: C9H6FNO
• Molecular Weight: 163.15
• SMILES: C1=CC(=CC=C1C(=O)CC#N)F
• Topological: 40.9
• Monoisotopic Mass: 163.043341977
• Synonyms: 4-Fluorobenzoylacetonitrile, 4640-67-9, 3-(4-fluorophenyl)-3-oxopropanenitrile, p-Fluorobenzoylacetonitrile, 3-(4-fluorophenyl)-3-oxopropionitrile, K1LTB8K2DH, Acetonitrile, (p-fluorobenzoyl)-, alpha-Cyano-4-fluoroacetophenone, 3-Oxo-3-(4-fluorophenyl)propanenitrile, Benzenepropanenitrile, 4-fluoro-beta-oxo-, DTXSID30382482, .ALPHA.-CYANO-4-FLUOROACETOPHENONE, BENZENEPROPANENITRILE, 4-FLUORO-.BETA.-OXO-, DTXCID00333507, 627-421-8, UNII-K1LTB8K2DH, 3-(4-fluoro-phenyl)-3-oxo-propionitrile, MFCD00662062, 4-fluoro-benzoylacetonitrile, (p-fluorobenzoyl)acetonitrile, (4-Fluorobenzoyl)acetonitrile, SCHEMBL133680, CHEMBL3251049, 4-Fluorobenzoylacetonitrile, 97%, HMS1741H18, BCP16716, CS-B0665, BBL038588, CK2043, SBB022265, STK312286, AKOS000206981, PS-8749, AC-24566, SY023307, DB-013309, F0987, ST45005130, EN300-14827, 2-(4-FLUOROPHENYL)-2-OXOETHYL CYANIDE, Q27281825, Z104520972, 4-Fluoro-beta-oxo-benzenepropanenitrile; 3-(4-Fluorophenyl)-3-oxopropanenitrile; 3-(4-Fluorophenyl)-3-oxopropionitrile; 3-Oxo-3-(4-fluorophenyl)propanenitrile; p-Fluorobenzoylacetonitrile; alpha-Cyano-4-fluoroacetophenone

Application

p-Fluorobenzoylacetonitrile serves as a versatile intermediate in medicinal chemistry for the development of fluorinated drug candidates, particularly in kinase inhibitor research. The compound finds significant application in materials science as a precursor for liquid crystals and OLED materials due to its conjugated fluorophenyl system. Researchers also employ this chemical in coordination chemistry as a chelating agent for transition metal catalysts, where the nitrile and carbonyl groups provide excellent binding sites.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.7%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.7%)

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