Methane, isothiocyanato-

• Formula: C₂H₃NS
• Molecular weight: 73.117
• IUPAC Standard InChI: InChI=1S/C2H3NS/c1-3-2-4/h1H3 Copy

  
• IUPAC Standard InChIKey: LGDSHSYDSCRFAB-UHFFFAOYSA-N Copy
• CAS Registry Number: 556-61-6
• 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.
• Species with the same structure:
  • Methyl isothiocyanate
• Other names: Isothiocyanic acid, methyl ester; Isothiocyanatomethane; Methyl isothiocyanate; Methyl mustard oil; Methyl thioisocyanate; Morton EP-161E; Trapex; Trapexide; Tropex; WN 12; CH3NCS; EP-161E; Isothiocyanate de methyle; Isotiocianato di metile; Methylisothiocyanaat; Methyl-isothiocyanat; Methylisothiokyanat; Methylsenfoel; MIT; Mitc; UN 2477; Vorlex (Nor-Am); Vortex; Biomet 33; Degussa methyl isothiocyanate; MeNCS; Methane isothiocyanate; Methyl mustard
• Information on this page:
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Gas Chromatography
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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:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
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

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; HP-GC/MS/IRD

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

UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

References

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Hobrock, Shenkel, et al., 1963
Hobrock, B.G.; Shenkel, R.C.; Kiser, R.W., Singly and doubly-charged ions from methyl and ethyl isothiocyanates by electron impact, J. Phys. Chem., 1963, 67, 1684. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Cradock, Ebsworth, et al., 1972
Cradock, S.; Ebsworth, E.A.V.; Murdoch, J.D., Photoelectron spectra of some Group 4 pseudohalides and related compounds, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 86. [all data]

Perkampus and Braunschweig, 1966
Perkampus, H.-H.; Braunschweig, T.H., UV atlas of organic compounds, 1966, 1, B13/6. [all data]

Notes

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References

• Symbols used in this document:
  

  AE	Appearance energy

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