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CAS Number: 58850-81-0
3-methylisothiazole-4-carbonitrile

Structure

 3-methylisothiazole-4-carbonitrile
Name: 3-methylisothiazole-4-carbonitrile
Synonyms:
General Information
Product Number: 58850810

CAS Registry Number 58850-81-0
Name:
4-​Isothiazolecarbonitr​ile, 3-​methyl-
3-Methyl-4-isothiazolecarbonitrile
4-Cyano-3-methylisothiazole

 

Chemical Formula: C5H4N2S
Exact Mass: 124.01
Molecular Weight: 124.16
m/z: 124.01 (100.0%), 125.01 (6.9%), 126.01 (4.6%)

 

InChI:InChI=1S/C5H4N2S/c1-4-5(2-6)3-8-7-4/h3H,1H3

InChI Key:CLQASPKCRDAKSG-UHFFFAOYSA-N

Canonical SMILES:CC1=NSC=C1C#N

 

Thermal Properties Value Condition Note
Boiling Point 105 °C Press: 20 Torr (1)IC
Boiling Point 81-83 °C Press: 10 Torr (2)CAS
Boiling Point 81-83 °C Press: 10 Torr (3)CAS

Specification

98%
References
  1. (1) Muraoka, Motomu; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) 1989, (7), P1241-52 CAPLUS
  2. (2) Buttimore, D.; Journal of the Chemical Society 1963, P2032-9 CAPLUS
  3. (3) BE 632394 1963 CAPLUS
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