Benzene, 1-isocyanato-4-methyl-

• Formula: C₈H₇NO
• Molecular weight: 133.1473
• IUPAC Standard InChI: InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 Copy

  
• IUPAC Standard InChIKey: MGYGFNQQGAQEON-UHFFFAOYSA-N Copy
• CAS Registry Number: 622-58-2
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Isocyanic acid, p-tolyl ester; p-Methylphenyl isocyanate; p-Tolyl isocyanate; 1-Isocyanato-4-methylbenzene; 4-Isocyanatotoluene; 4-Methylphenyl isocyanate; 4-Tolyl isocyanate; p-Isocyanatotoluene; p-Toluene isocyanate; 4-Isocyanato-1-methylbenzene
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

 +  = C₁₆H₁₆N₂O

By formula: C₈H₁₉N + C₈H₇NO = C₁₆H₁₆N₂O

=  + 

By formula: C₁₀H₁₄N₂O = C₂H₇N + C₈H₇NO

C₁₅H₁₆N₂O =  + 

By formula: C₁₅H₁₆N₂O = C₇H₉N + C₈H₇NO

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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

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, 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.

Kiselev, Malkov, et al., 1989
Kiselev, V.D.; Malkov, V.B.; Murzin, D.G.; Shakirov, I.M.; Konovalov, A.I., Thermochemical study of the reaction of isocyanate with amines, Dokl. Phys. Chem. (Engl. Transl.), 1989, 308, 711-713, In original 111. [all data]

Chimishkyan, Svetlova, et al., 1984
Chimishkyan, A.L.; Svetlova, L.P.; Leonova, T.V.; Gluyaev, N.D., Thermal decomposition of substituted ureas, J. Gen. Chem. USSR, 1984, 54, 1317-1320. [all data]

Neijzen and DeLange, 1980
Neijzen, B.J.M.; DeLange, C.A., Photoelectron spectroscopy of some thiocyanates, isocyanates and isothiocyanates, J. Electron Spectrosc. Relat. Phenom., 1980, 18, 179. [all data]

Notes

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

• Symbols used in this document:
  

  ΔrH°	Enthalpy of reaction at standard conditions

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