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
- IUPAC Standard InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
- 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
View 3d structure (requires JavaScript / HTML 5) - Other names: Benzosulfonazole; Vangard BT; 1-Thia-3-azaindene; o-2857; USAF ek-4812; Benzothiazol; 1,3-Benzothiazole
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 48.798 ± 0.088 | kcal/mol | Ccr | Steele, Chirico, et al., 1992 | DSC |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
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
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.72 ± 0.05 | PE | Eland, 1969 | RDSH |
| 8.65 | CTS | Collin and Nagels, 1961 | RDSH |
| 8.85 | PE | Salmona, Faure, et al., 1975 | 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 | Japan AIST/NIMC Database- Spectrum MS-NW-8351 |
| NIST MS number | 228674 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
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, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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| Source | Cerniani and Passerini, 1954 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 3045 |
| Instrument | Beckman DU |
| Melting point | 2 |
| Boiling point | 231 |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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.
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]
Cerniani and Passerini, 1954
Cerniani, A.; Passerini, R.,
The near-ultra-violet absorption spectra of some heterocyclic compounds. Part II. Bensothiazoles,
J. Chem. Soc., 1954, 2261-2264. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References
- 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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