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Atomfair p-Fluorobenzoylacetonitrile C9H6FNO CAS 4640-67-9

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…

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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%)

If you are interested or have any questions, please contact us at support@atomfair.com

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

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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