3-METHYLISOTHIAZOLE(693-92-5) IR1
Product Name3-METHYLISOTHIAZOLE
CAS693-92-5
Molecular FormulaC4H5NS
Molecular Weight99.15
InChIInChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3
InChIKey WOTIUKDGJBXFLG-UHFFFAOYSA-N
SmilesS1C=CC(C)=N1
parameter in CS2
-
1H NMR 300 MHz C4 H5 N S 10 mol% in CS2 3-methylisothiazole 
Parameter ppm Hz
D(A) 6.912 D(B) 8.432 D(C) 2.434 J(A,B) 4.55 J(A,C) -0.27 J(B,C) 0.51 WASYLISHEN,R.E. ET AL. CAN.J.CHEM. 52, 833 (1974)
Hz ppm Int.2532.17 8.441 132 2531.66 8.439 133 2527.53 8.425 141 2527.19 8.424 141 2075.90 6.920 187 2071.37 6.905 192 730.25 2.434 1000
KBr disc
nujol mull
