3-(CARBOXYMETHYL)BENZOTHIAZOLIUM BROMIDE(74385-09-4) IR1
Product Name3-(CARBOXYMETHYL)BENZOTHIAZOLIUM BROMIDE
CAS74385-09-4
Molecular FormulaC9H8BrNO2S
Molecular Weight274.13
InChIInChI=1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H
InChIKey UEINBJHBQWSAHA-UHFFFAOYSA-N
SmilesC12C=CC=CC=1SC=[N+]2CC(=O)O.[Br-]
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C9 H8 Br N O2 S 0.040 g : 0.5 ml DMSO-d6 3-(carboxymethyl)benzothiazolium bromide 
Assign. Shift(ppm)
A 10.862 B 8.620 C 8.364 D 7.934 E 7.867 F 5.950
Hz ppm Int.4341.28 10.863 646 3449.55 8.632 225 3449.10 8.631 217 3441.47 8.612 239 3440.86 8.610 221 3347.32 8.376 226 3338.93 8.355 249 3180.08 7.958 103 3178.86 7.955 104 3172.76 7.939 193 3171.54 7.936 219 3164.37 7.918 159 3163.15 7.915 137 3151.09 7.885 161 3150.18 7.883 158 3142.85 7.865 223 3135.53 7.846 99 3134.92 7.845 90 2378.23 5.951 1000
in DMSO-d6
KBr disc
nujol mull
