4-Methylisothiazole(693-90-3) IR1
Product Name4-Methylisothiazole
CAS693-90-3
Molecular FormulaC4H5NS
Molecular Weight99.15
InChIInChI=1S/C4H5NS/c1-4-2-5-6-3-4/h2-3H,1H3
InChIKey YUTQRQJTFPEEPB-UHFFFAOYSA-N
SmilesS1C=C(C)C=N1
parameter in CS2
-
1H NMR 300 MHz C4 H5 N S 10 mol% in CS2 4-methylisothiazole 
Parameter ppm Hz
D(A) 8.132 D(B) 8.105 D(C) 2.301 J(A,B) 0.33 J(A,C) -0.44 J(B,C) -0.98 WASYLISHEN,R.E. ET AL. CAN.J.CHEM. 52, 833 (1974)
Hz ppm Int.2439.58 8.132 431 2431.97 8.107 278 2431.10 8.104 279 690.64 2.302 1000 690.05 2.300 999
KBr disc
nujol mull
