Cas no 85325-01-5 (2-Isocyanato-4-methylbenzonitrile)

2-Isocyanato-4-methylbenzonitrile structure
85325-01-5 structure
Product Name:2-Isocyanato-4-methylbenzonitrile
CAS No:85325-01-5
MF:C9H6N2O
MW:158.15674161911
MDL:MFCD18394421
CID:5685394
PubChem ID:105430894
Update Time:2023-09-16

2-Isocyanato-4-methylbenzonitrile Chemical and Physical Properties

Names and Identifiers

    • Benzonitrile, 2-isocyanato-4-methyl-
    • 2-isocyanato-4-methylbenzonitrile
    • 85325-01-5
    • EN300-25093122
    • 2-Isocyanato-4-methylbenzonitrile
    • MDL: MFCD18394421
    • Inchi: 1S/C9H6N2O/c1-7-2-3-8(5-10)9(4-7)11-6-12/h2-4H,1H3
    • InChI Key: YWTZHJBEKOVGAB-UHFFFAOYSA-N
    • SMILES: O=C=NC1=C(C#N)C=CC(C)=C1

Computed Properties

  • Exact Mass: 158.048012819g/mol
  • Monoisotopic Mass: 158.048012819g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 247
  • 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: 2.8
  • Topological Polar Surface Area: 53.2?2

Experimental Properties

  • Density: 1.07±0.1 g/cm3(Predicted)
  • Boiling Point: 293.7±28.0 °C(Predicted)

2-Isocyanato-4-methylbenzonitrile Pricemore >>

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