2,1,3-Benzothiadiazole

• Formula: C₆H₄N₂S
• Molecular weight: 136.174
• IUPAC Standard InChI: InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H Copy

  
• IUPAC Standard InChIKey: PDQRQJVPEFGVRK-UHFFFAOYSA-N Copy
• CAS Registry Number: 273-13-2
• 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: Benzisothiadiazole; 3,4-Benzo-1,2,5-thiadiazole; Piazthiole; 2-Thia-1,3-diaza-2H-isoindene
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Phase change data
  • Mass spectrum (electron ionization)
• Options:
  • Switch to calorie-based units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas phase ion energetics data

Go To: Top, References, Notes

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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

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.

Petrachenko, Vovna, et al., 1991
Petrachenko, N.W.; Vovna, V.I.; Zibarev, A.V.; Furin, G.G., Aryleneazachalcogenenes. 2. Photoelectron spectra and electron structures of benzo-2,1,3-thia- and -selenadiazoles and their perfluoro derivatives, Khim. Geterotsikl. Soedin., 1991, 4, 563. [all data]

Clark, Gleiter, et al., 1973
Clark, P.A.; Gleiter, R.; Heilbronner, E., Photoelectron spectra of planar sulfur J. Heterocycl. Chem., Tetrahedron, 1973, 29, 3085. [all data]

Johnstone and Mellon, 1973
Johnstone, R.A.W.; Mellon, F.A., Photoelectron spectroscopy of sulphur-containing heteroaromatics and molecular orbital calculations, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 1155. [all data]

Notes

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

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.