2,1,3-Benzothiadiazole
- Formula: C6H4N2S
- Molecular weight: 136.174
- IUPAC Standard InChIKey: PDQRQJVPEFGVRK-UHFFFAOYSA-N
- 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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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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 479.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 479. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 317. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 70.7 ± 0.2 | kJ/mol | C | Sabbah, Kuakuvi, et al., 1998 | AC |
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
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.00 | PE | Petrachenko, Vovna, et al., 1991 | LL |
8.98 | PE | Clark, Gleiter, et al., 1973 | LLK |
9.00 | PE | Johnstone and Mellon, 1973 | Vertical value; LLK |
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
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | RADIAN CORP |
NIST MS number | 70321 |
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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