4-Nitrothiophenol(1849-36-1) IR2
Product Name4-Nitrothiophenol
CAS1849-36-1
Molecular FormulaC6H5NO2S
Molecular Weight155.17
InChIInChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
InChIKey AXBVSRMHOPMXBA-UHFFFAOYSA-N
SmilesC1(S)=CC=C([N+]([O-])=O)C=C1
-
MassMS-IW-3898 p-nitrobenzenethiol C6H5NO2S (Mass of molecular ion: 155)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 2.5 30.0 5.8 37.0 1.6 38.0 2.7 39.0 9.9 44.0 1.3 45.0 10.6 49.0 1.0 50.0 8.2 51.0 4.9 53.0 4.7 57.0 2.3 58.0 5.2 59.0 1.9 61.0 2.0 62.0 3.6 63.0 10.2 64.0 2.2 65.0 46.4 66.0 2.6 69.0 23.2 70.0 2.9 71.0 2.5 73.0 1.0 74.0 4.8 75.0 4.0 76.0 2.6 81.0 2.4 82.0 7.7 83.0 4.0 96.0 2.1 97.0 15.9 98.0 1.5 107.0 1.0 108.0 11.6 109.0 49.0 110.0 4.1 111.0 2.3 124.0 1.2 125.0 31.0 126.0 2.3 127.0 1.5 139.0 2.0 154.0 1.6 155.0 100.0 156.0 8.0 157.0 5.1
400 MHz in CDCl3
-
1H NMR 399.65 MHz C6 H5 N O2 S 0.040 g : 0.5 ml CDCl3 p-nitrobenzenethiol 
Assign. Shift(ppm)
A 8.084 B 7.357 C 3.808
Hz ppm Int.3238.40 8.104 89 3235.84 8.097 714 3233.64 8.092 255 3231.45 8.086 42 3228.88 8.080 248 3226.81 8.075 791 3224.24 8.068 117 2947.51 7.376 107 2944.82 7.369 825 2942.75 7.364 291 2940.43 7.358 42 2937.99 7.352 264 2935.79 7.346 804 2933.23 7.340 118 1524.78 3.816 21 1521.97 3.809 1000
in CDCl3
KBr disc
nujol mull
