Cas no 58004-56-1 (2-isocyanatoacetonitrile)

2-isocyanatoacetonitrile structure
2-isocyanatoacetonitrile structure
Product Name:2-isocyanatoacetonitrile
CAS No:58004-56-1
MF:C3H2N2O
MW:82.0607800483704
CID:1607711
PubChem ID:22757824
Update Time:2025-04-21

2-isocyanatoacetonitrile Chemical and Physical Properties

Names and Identifiers

    • Acetonitrile, isocyanato-
    • 2-isocyanatoacetonitrile
    • AKOS026730974
    • 58004-56-1
    • F8885-2331
    • Inchi: 1S/C3H2N2O/c4-1-2-5-3-6/h2H2
    • InChI Key: ZDWVJYRUMXFJOU-UHFFFAOYSA-N
    • SMILES: O=C=NCC#N

Computed Properties

  • Exact Mass: 82.01676
  • Monoisotopic Mass: 82.016712692g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 1
  • Complexity: 114
  • 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
  • Topological Polar Surface Area: 53.2?2

Experimental Properties

  • PSA: 53.22

2-isocyanatoacetonitrile Pricemore >>

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