ChemSpider 2D Image | 3-Oxobutanenitrile | C4H5NO

3-Oxobutanenitrile

  • Molecular FormulaC4H5NO
  • Average mass83.089 Da
  • Monoisotopic mass83.037117 Da
  • ChemSpider ID21159650

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

219-590-8 [EINECS]
3-Oxobutanenitrile [ACD/IUPAC Name]
3-Oxobutanenitrile [French] [ACD/IUPAC Name]
3-Oxobutannitril [German] [ACD/IUPAC Name]
Butanenitrile, 3-oxo- [ACD/Index Name]
2469-99-0 [RN]
29848-59-7 [RN]
2-Oxopropyl cyanide
3-oxobutanenitrile(rs20013677)
3-oxobutanenitrile, 96%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZERO/008331 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-35143]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar H64536
      20/21/36/37/39 Novochemy [NC-35143]
      36/37/38 Novochemy [NC-35143]
      6.1 Alfa Aesar H64536
      9-23-26-36/37-60 Alfa Aesar H64536
      GHS02; GHS07; GHS09 Novochemy [NC-35143]
      H332; H403 Novochemy [NC-35143]
      P305+P351+P338; P376; P270 Novochemy [NC-35143]
      R52/53 Novochemy [NC-35143]
      Warning Novochemy [NC-35143]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 123.5±13.0 °C at 760 mmHg
Vapour Pressure: 13.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 28.5±19.8 °C
Index of Refraction: 1.398
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.87
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.86
Polar Surface Area: 41 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 85.1±3.0 cm3

Click to predict properties on the Chemicalize site






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