Benzenepropanenitrile, β-oxo-

• Formula: C₉H₇NO
• Molecular weight: 145.1580
• IUPAC Standard InChI: InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2 Copy

  
• IUPAC Standard InChIKey: ZJRCIQAMTAINCB-UHFFFAOYSA-N Copy
• CAS Registry Number: 614-16-4
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Acetonitrile, benzoyl-; α-Cyanoacetophenone; ω-Cyanoacetophenone; Acetophenone, 2-cyano-; Benzoylacetonitrile; Cyanoacetophenone; Cyanomethyl phenyl ketone; Hydrocinnamonitrile, β-oxo-; Phenacyl cyanide; 2-Cyanoacetophenone; 2-Cyanoacetyl phenone; 3-Phenyl-3-ketopropionitrile; 3-Oxo-3-phenylpropanenitrile; 3-Phenyl-3-oxopropanenitrile; NSC 4713
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• Information on this page:
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

De-protonation reactions

C₉H₆NO^- +  =

By formula: C₉H₆NO^- + H⁺ = C₉H₇NO

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

References

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Pignataro, Foffani, et al., 1966
Pignataro, S.; Foffani, A.; Innorta, G.; Distefano, G., Molecular structural effects on the ionization potentials for metasubstituted aromatic compounds and for compounds of the type X-CH₂-R, Z. Physik. Chem. (Frankfurt), 1966, 49, 291. [all data]

Taft, Abboud, et al., 1988
Taft, R.W.; Abboud, J.L.M.; Anvia, F.; Berthelot, M.; Fujio, M.; Gal, J.-F.; Headley, A.D.; Henderson, W.G., Regarding the Inherent Dependence of Resonance Effects of Strongly Conjugated Substituents on Electron Demand, J. Am. Chem. Soc., 1988, 110, 6, 1797, https://doi.org/10.1021/ja00214a023 . [all data]

Notes

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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