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
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
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Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

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

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.

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Sabbah, Kuakuvi, et al., 1998
Sabbah, Raphaël; Kuakuvi, Djahlimba Nadine; Perez, Laurence, Energétique des liaisons inter- et intramoléculaires dans la molécule de 2,1,3-benzothiadiazole, Thermochimica Acta, 1998, 316, 2, 137-143, https://doi.org/10.1016/S0040-6031(98)00316-5 . [all data]

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

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• Symbols used in this document:
  

  Tboil	Boiling point
  Tfus	Fusion (melting) point
  ΔsubH°	Enthalpy of sublimation at standard conditions

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