Isothiazole
Compound with spectra: 8 NMR, 1 FTIR, and 2 MS (GC)
| SpectraBase Compound ID | KZU6hrL37sR |
|---|---|
| InChI | InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H |
| InChIKey | ZLTPDFXIESTBQG-UHFFFAOYSA-N |
| Mol Weight | 85.12 g/mol |
| Molecular Formula | C3H3NS |
| Exact Mass | 84.99862 g/mol |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
|---|---|
| Solvent | not reported |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | Unknown |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | ACETONE-D6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | ET2O |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CDCl3 |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich Chemical Company, Inc., Milwaukee, Wisconsin |
| Catalog Number | 15567 |
| Technique | CAPILLARY CELL: NEAT |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | AD-0-5714-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | IC-23-0-0 |
- ISOTHIAZOL
- ZLTPDFXIESTBQG-UHFFFAOYSA-N
| Title | Journal or Book | Year |
|---|---|---|
| On the accuracy of the GIAO-DFT calculation of15N NMR chemical shifts of the nitrogen-containing heterocycles - a gateway to better agreement with experiment at lower computational cost | Magnetic Resonance in Chemistry | 2014 |
| The preparation and fungicidal activity of a series of thiazolyl- and isothiazoiyl-diarylcarbinols | Canadian Journal of Chemistry | 1988 |
| 15N-NMR Spectra of Azoles with Two Heteroatoms | Helvetica Chimica Acta | 1983 |
| Etudes d'Hétérocycles Pentagonaux Polyhétéroatomiques par RMN du13C. Effets de Substituant, de la Benzocondensation et Etude de la Tautomèrie Prototropique en Série Benzothiazolique | Organic Magnetic Resonance | 1978 |
This compound is available in the following databases:
KnowItAll NMR Spectral Library
Author: Wiley
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KnowItAll IR, Raman, and UV-Vis Spectral Libraries
Author: Wiley
The KnowItAll IR, Raman, and UV-Vis spectral libraries offer access to the world's largest collection of IR, Raman, and UV-Vis spectra, including the renowned Sadtler spectra. The libraries include a wide range of compounds from pure organics to industrial compounds. Learn more.
KnowItAll Mass Spectral Library
Author: Wiley
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Wiley Registry of Mass Spectral Data 2023
Author: Wiley
The foundation library for any analytical laboratory running mass spectrometry, the Wiley Registry provides the broadest coverage available in any mass spectral library Learn more.