Benzothiazole

• Formula: C₇H₅NS
• Molecular weight: 135.186
• IUPAC Standard InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H Copy

  
• IUPAC Standard InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N Copy
• CAS Registry Number: 95-16-9
• 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: Benzosulfonazole; Vangard BT; 1-Thia-3-azaindene; o-2857; USAF ek-4812; Benzothiazol; 1,3-Benzothiazole
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
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Gas phase 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

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:
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

References

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

Steele, Chirico, et al., 1992
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., The thermodynamic properties of benzothiazole and benzoxazole, J. Chem. Thermodyn., 1992, 24, 449-529. [all data]

Eland, 1969
Eland, J.H.D., Photoelectron spectra of conjugated hydrocarbons and heteromolecules, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]

Collin and Nagels, 1961
Collin, J.; Nagels, M., Ionization potential and molecular complex of benzothiazol with iodine, Nature, 1961, 190, 82. [all data]

Salmona, Faure, et al., 1975
Salmona, G.; Faure, R.; Vincent, E.-J., Structure electronique en serie benzothiazolique: Spectres photoelectroniques et calculs C.N.D.O., C.R. Acad. Sci. Ser. 3:, 1975, 280, 605. [all data]

Notes

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• Symbols used in this document:
  

  ΔfH°gas

  Enthalpy of formation of gas at standard conditions

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