Benzeneacetonitrile, 4-nitro-

• Formula: C₈H₆N₂O₂
• Molecular weight: 162.1454
• IUPAC Standard InChI: InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2 Copy

  
• IUPAC Standard InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N Copy
• CAS Registry Number: 555-21-5
• 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, (p-nitrophenyl)-; (p-Nitrobenzene)acetonitrile; (p-Nitrophenyl)acetonitrile; p-Nitro-α-tolunitrile; p-Nitrobenzyl cyanide; 4-Nitrobenzeneacetonitrile; 4-Nitrobenzyl cyanide; 4-Nitrophenylacetonitrile; 4-Nitrobenzyl nitrile; NSC 5396
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
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Reaction thermochemistry 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 by: John E. Bartmess

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Individual Reactions

C₈H₅N₂O₂^- +  =

By formula: C₈H₅N₂O₂^- + H⁺ = C₈H₆N₂O₂

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

View reactions leading to C₈H₆N₂O₂⁺ (ion structure unspecified)

Ionization energy determinations

De-protonation reactions

C₈H₅N₂O₂^- +  =

By formula: C₈H₅N₂O₂^- + H⁺ = C₈H₆N₂O₂

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLID (MINERAL OIL MULL); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution

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

• gas

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, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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.

Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [all data]

Buchs, 1970
Buchs, A., Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues, Helv. Chim. Acta, 1970, 53, 2026. [all data]

Notes

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

• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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