Cas no 672931-28-1 (5-Methoxy-2-fluorobenzylcyanide)

5-Methoxy-2-fluorobenzylcyanide is a fluorinated aromatic nitrile compound with applications in pharmaceutical and agrochemical synthesis. Its key structural features—a methoxy group at the 5-position and a fluorine substituent at the 2-position—enhance reactivity and selectivity in nucleophilic substitution and coupling reactions. The benzylic cyanide moiety serves as a versatile intermediate for further functionalization, enabling the synthesis of heterocycles, amines, and carboxylic acid derivatives. This compound is valued for its stability under standard conditions and compatibility with a range of organic transformations. Its precise substitution pattern makes it particularly useful in the development of bioactive molecules, where regioselectivity and electronic modulation are critical.
5-Methoxy-2-fluorobenzylcyanide structure
672931-28-1 structure
Product Name:5-Methoxy-2-fluorobenzylcyanide
CAS No:672931-28-1
MF:C9H8FNO
MW:165.164325714111
MDL:MFCD09038466
CID:502947
PubChem ID:23074300
Update Time:2025-08-04

5-Methoxy-2-fluorobenzylcyanide Chemical and Physical Properties

Names and Identifiers

    • 5-Methoxy-2-fluorobenzylcyanide
    • 2-FLUORO-5-METHOXYBENZYL CYANIDE
    • Benzeneacetonitrile, 2-fluoro-5-methoxy-
    • C9H8FNO
    • 2-FLUORO-5-METHOXYPHENYLACETONITRILE
    • ANW-49942
    • CTK2F2808
    • SureCN622035
    • 5-Methoxy-2-fluorobenzyl cyanide
    • 2-(2-fluoro-5-methoxyphenyl)acetonitrile
    • FS-3124
    • 672931-28-1
    • AKOS006330037
    • 2-(2-Fluoro-5-methoxy-phenyl)acetonitrile
    • QSPYWCDXOCAMGL-UHFFFAOYSA-N
    • (2-fluoro-5-methoxyphenyl)acetonitrile
    • DTXSID30630273
    • MFCD09038466
    • AM20050096
    • CS-W022400
    • SCHEMBL622035
    • A835701
    • CL8763
    • FT-0651139
    • DB-007069
    • 5-Methoxy-?2-fluorobenzyl cyanide
    • MDL: MFCD09038466
    • Inchi: 1S/C9H8FNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3
    • InChI Key: QSPYWCDXOCAMGL-UHFFFAOYSA-N
    • SMILES: FC1=CC=C(C=C1CC#N)OC

Computed Properties

  • Exact Mass: 165.05904
  • Monoisotopic Mass: 165.058992041g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 186
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.6
  • Topological Polar Surface Area: 33?2

Experimental Properties

  • Density: 1.148
  • Boiling Point: 278.7°C at 760 mmHg
  • Flash Point: 122℃
  • PSA: 33.02

5-Methoxy-2-fluorobenzylcyanide Security Information

5-Methoxy-2-fluorobenzylcyanide Pricemore >>

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Additional information on 5-Methoxy-2-fluorobenzylcyanide

Comprehensive Overview of 5-Methoxy-2-fluorobenzylcyanide (CAS No. 672931-28-1): Properties, Applications, and Industry Insights

5-Methoxy-2-fluorobenzylcyanide (CAS No. 672931-28-1) is a specialized organic compound gaining attention in pharmaceutical and agrochemical research due to its unique structural features. This fluorinated benzyl cyanide derivative combines a methoxy group at the 5-position and a fluorine atom at the 2-position of the benzene ring, making it a valuable intermediate for synthesizing complex molecules. Researchers frequently search for "5-Methoxy-2-fluorobenzylcyanide synthesis" or "CAS 672931-28-1 applications," reflecting growing interest in its synthetic utility.

The compound's molecular formula C9H8FNO and molecular weight of 165.17 g/mol position it as a versatile building block in medicinal chemistry. Its electron-withdrawing fluorine and electron-donating methoxy group create interesting electronic properties that influence reactivity patterns. Recent publications on "fluorinated aromatic nitriles" highlight how such compounds enable precise modulation of biological activity in drug candidates, particularly in CNS-targeting molecules where improved blood-brain barrier penetration is desired.

In synthetic applications, 5-Methoxy-2-fluorobenzylcyanide serves as a precursor for various heterocyclic systems. The cyanide functionality allows conversion to carboxylic acids, amides, or tetrazoles, while the methoxy group can be demethylated or further functionalized. These transformations answer frequent search queries like "how to modify benzyl cyanides" and "fluorobenzyl derivatives in drug discovery." The compound's stability under various conditions makes it particularly useful for multi-step syntheses.

Analytical characterization of CAS 672931-28-1 typically involves GC-MS, HPLC, and NMR techniques. The 1H NMR spectrum shows characteristic signals for aromatic protons (δ 6.8-7.3 ppm), methoxy group (δ ~3.8 ppm), and benzylic protons (δ ~3.7 ppm). These spectral features help researchers verify compound purity, addressing common questions about "NMR analysis of fluorinated benzonitriles." Advanced techniques like 19F NMR provide additional structural confirmation through the fluorine signal's specific chemical shift and coupling patterns.

From a commercial perspective, 5-Methoxy-2-fluorobenzylcyanide suppliers emphasize its role in developing PET radiotracers and fluorescent probes, aligning with trends in molecular imaging. The compound's ability to serve as a bioisostere for various pharmacophores explains its inclusion in fragment-based drug design libraries. Industry reports tracking "fluorinated building block market growth" consistently highlight such derivatives as key contributors to pharmaceutical innovation pipelines.

Environmental and handling considerations for 672931-28-1 follow standard laboratory safety protocols for nitrile-containing compounds. Proper storage under inert atmosphere prevents degradation, while workplace exposure limits adhere to general organic cyanide guidelines. These operational aspects respond to practical searches about "handling aromatic nitriles safely" and "stability of fluorinated benzyl compounds."

Future research directions for 5-Methoxy-2-fluorobenzylcyanide may explore its incorporation into covalent inhibitors or metal-organic frameworks, reflecting broader interest in these areas. The compound's structural features make it adaptable to emerging synthetic methodologies like photocatalysis and electrochemical synthesis, topics frequently appearing in recent chemistry literature searches. As demand for fluorine-containing pharmaceuticals continues rising (now comprising ~30% of small-molecule drugs), intermediates like 672931-28-1 will remain important tools for medicinal chemists.

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