Cas no 58644-55-6 (3-(isocyanomethyl)pyridine)

3-(Isocyanomethyl)pyridine is a versatile organic compound featuring both an isocyanate functional group and a pyridine ring, making it a valuable intermediate in organic synthesis and pharmaceutical applications. The isocyanomethyl group offers reactivity for nucleophilic additions and polymerizations, while the pyridine moiety provides coordination sites for metal complexes and potential biological activity. This compound is particularly useful in the development of heterocyclic compounds, agrochemicals, and specialty polymers. Its dual functionality enables precise modifications for tailored chemical properties. Careful handling is required due to the reactivity of the isocyanate group, but its stability under controlled conditions ensures reliable performance in synthetic workflows.
3-(isocyanomethyl)pyridine structure
3-(isocyanomethyl)pyridine structure
Product Name:3-(isocyanomethyl)pyridine
CAS No:58644-55-6
MF:C7H6N2
MW:118.135941028595
CID:341368
PubChem ID:2769501
Update Time:2025-10-29

3-(isocyanomethyl)pyridine Chemical and Physical Properties

Names and Identifiers

    • Pyridine, 3-(isocyanomethyl)-
    • 3-(ISOCYANOMETHYL)PYRIDINE
    • 3-Isocyanomethylpyridine
    • TOS-BB-0793
    • 58644-55-6
    • AKOS001476733
    • AS-47783
    • 3-isocyanomethyl pyridine
    • F16136
    • EN300-1827610
    • SCHEMBL2915754
    • DTXSID00377749
    • 3-(Isocyanomethyl)pyridine, AldrichCPR
    • MFCD02664552
    • 3-(isocyanomethyl)pyridine
    • MDL: MFCD02664552
    • Inchi: 1S/C7H6N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6H,5H2
    • InChI Key: XBHGGXFINRSUAO-UHFFFAOYSA-N
    • SMILES: N1C=CC=C(C=1)C[N+]#[C-]

Computed Properties

  • Exact Mass: 118.05300
  • Monoisotopic Mass: 118.053098200g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 1
  • Complexity: 122
  • 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: 0.5
  • Topological Polar Surface Area: 17.2?2

Experimental Properties

  • PSA: 12.89000
  • LogP: 0.73160

3-(isocyanomethyl)pyridine Pricemore >>

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