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CAS Number: 288-16-4
isothiazole

Structure

 isothiazole
Name: isothiazole
Synonyms:
General Information
Product Number: 288164
CAS Registry Number: 288-16-4
Name:
Isothiazole
1,​2-​Thiazole; 2-​Azathiophene 
Ring Parent 
 
Chemical Formula: C3H3NS
Exact Mass: 85.00
Molecular Weight: 85.13
m/z: 85.00 (100.0%), 86.99 (4.5%), 86.00 (4.4%)
Elemental Analysis: C, 42.33; H, 3.55; N, 16.45; S, 37.67
 
InChI: InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
InChIKey: ZLTPDFXIESTBQG-UHFFFAOYSA-N
Canonical SMILES : C1=CSN=C1
 
Thermal Properties Value Condition Note
Boiling Point 114.8 °C   (2)CAS
Boiling Point 114 °C   (3)CAS
Boiling Point 113-114 °C Press: 760 Torr (4)IC
Boiling Point 113 °C Press: 760 Torr (5)IC
Boiling Point 113 °C Press: 770 Torr (6)CAS
Boiling Point 113 °C Press: 770 Torr (7)CAS

Specification

98%
References
  1. (1) Boogaerts, Ine I. F.; Journal of the American Chemical Society 2010, V132(26), P8858-8859 CAPLUS
  2. (2) Zimmer, Hans J.; FR 1343769 1963 CAPLUS
  3. (3) Huebenett, I. F.; Angewandte Chemie 1962, V74, P653 CAPLUS
  4. (4) Katritzky, Alan R.; Canadian Journal of Chemistry 1988, V66(7), P1617-24 CAPLUS
  5. (5) Wille, Franz; Chemische Berichte 1977, V110(1), P264-8 CAPLUS
  6. (6) Adams, Arthur; Chemistry & Industry (London, United Kingdom) 1956, P1232 CAPLUS
  7. (7) Adams, Arthur; Journal of the Chemical Society 1959, P3061-72 CAPLUS
  8. (8) Lemieux, Raymond U.; US 3464999 A 1969 CAPLUS
  9. (9) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
  10. (10) Faure, Robert; Canadian Journal of Chemistry 1975, V53(11), P1677-81 CAPLUS
  11. (11) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  12. (12) BIORAD: Infrared spectral data from the Bio-Rad/Sadtler IR Data Collection was obtained from Bio-Rad Laboratories, Philadelphia, PA (US). Copyright © Bio-Rad Laboratories. All Rights Reserved.
  13. (13) Hegelund, F.; Journal of Molecular Structure 2006, V780-781, P45-56 CAPLUS
  14. (14) Hegelund, F.; Molecular Physics 2004, V102(14-15), P1583-1595 CAPLUS
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