1H-Pyrrole, 1-methyl-

• Formula: C₅H₇N
• Molecular weight: 81.1158
• IUPAC Standard InChI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 Copy

  
• IUPAC Standard InChIKey: OXHNLMTVIGZXSG-UHFFFAOYSA-N Copy
• CAS Registry Number: 96-54-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Pyrrole, 1-methyl-; N-Methylpyrrole; 1-Methylpyrrole; 1-Methyl-1H-pyrrole; N-Methylpyrrol; 1-Methylpyrrol
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• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₅H₆N^- +  =

By formula: C₅H₆N^- + H⁺ = C₅H₇N

References

Go To: Top, Gas phase ion energetics data, Notes

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

Cooper, Williamson, et al., 1980
Cooper, C.D.; Williamson, A.D.; Miller, J.C.; Compton, R.N., Resonantly enhanced multiphoton ionization of pyrrole, N-methyl pyrrole, and furan, J. Chem. Phys., 1980, 73, 1527. [all data]

Sucrow, Bethke, et al., 1971
Sucrow, W.; Bethke, H.; Chondromatidis, G., Thermolyse von 1.2.4.5-Tetramethyl-hexahydro- 1.2.4.5-tetrazinen im Massenspektrometer, Tetrahedron Lett., 1971, 19, 1481. [all data]

Potapov and Yuzhakova, 1970
Potapov, V.K.; Yuzhakova, O.A., Photoionization and electronic structure of pyrrole and its methyl derivatives, Dokl. Akad. Nauk SSSR, 1970, 192, 131, In original 365. [all data]

Baker, Betteridge, et al., 1970
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E., Application of photoelectron spectrometry to pesticide analysis. Photoelectron spectra of fivemembered heterocycles and related molecules, Anal. Chem., 1970, 42, 1064. [all data]

DePuy, Kass, et al., 1988
DePuy, C.H.; Kass, S.R.; Bean, G.P., Formation and Reactions of Heteroaromatic Anions in the Gas Phase, J. Org. Chem., 1988, 53, 19, 4427, https://doi.org/10.1021/jo00254a001 . [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  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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