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CAS Number: 693-92-5
3-methylisothiazole

Structure

 3-methylisothiazole
Name: 3-methylisothiazole
Synonyms:
General Information
Product Number: 693925
CAS Registry Number: 693-92-5
Name:
        Isothiazole, 3-​methyl-
        3-​Methylisothiazole 
 
Chemical Formula: C4H5NS
Exact Mass: 99.01
Molecular Weight: 99.15
m/z: 99.01 (100.0%), 101.01 (4.5%), 100.02 (4.4%), 100.01 (1.2%)
Elemental Analysis: C, 48.45; H, 5.08; N, 14.13; S, 32.34
 
InChI: InChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3
InChIKey: WOTIUKDGJBXFLG-UHFFFAOYSA-N
Canonical SMILES : CC1=NSC=C1
 
Thermal Properties Value Condition Note
Boiling Point 134 °C   (1)CAS
Boiling Point 133 °C Press: 751 Torr (2)CAS
Boiling Point 133 °C Press: 751 Torr (3)CAS
Melting Point 167-168 °C Solv: water (7732-18-5) (2)CAS

Specification

98%
References
  1. (1) Zimmer, Hans J.; FR 1343769 1963 CAPLUS
  2. (2) Adams, Arthur; Journal of the Chemical Society 1959, P3061-72 CAPLUS
  3. (3) Adams, Arthur; GB 835753 1960 CAPLUS
  4. (4) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  5. (5) Faure, Robert; Canadian Journal of Chemistry 1975, V53(11), P1677-81 CAPLUS
  6. (6) Faure, Robert; Canadian Journal of Chemistry 1978, V56(1), P46-55 CAPLUS
  7. (7) Huebenett, I. F.; Angewandte Chemie 1962, V74, P653 CAPLUS
  8. (8) AIST: Integrated Spectral Database System of Organic Compounds. (Data were obtained from the National Institute of Advanced Industrial Science and Technology (Japan))
  9. (9) 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.
  10. (10) Aitken, R. Alan; Journal of the Chemical Society, Perkin Transactions 2 2002, (2), P225-226 CAPLUS
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