3-CHLOROPHENYL ISOTHIOCYANATE(2392-68-9) IR1
Product Name3-CHLOROPHENYL ISOTHIOCYANATE
CAS2392-68-9
Molecular FormulaC7H4ClNS
Molecular Weight169.63
InChIInChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey WGXCKFMVBAOIFH-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC(N=C=S)=C1
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MassMS-NW-9686 m-chlorophenyl isothiocyanate C7H4ClNS (Mass of molecular ion: 169)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
39.0 1.0 50.0 5.0 51.0 2.9 61.0 1.0 63.0 2.1 64.0 1.2 66.5 1.2 73.0 1.1 74.0 3.0 75.0 17.3 76.0 2.8 84.5 4.3 85.0 2.1 85.5 1.6 90.0 2.2 102.0 1.6 111.0 37.6 112.0 2.6 113.0 12.1 125.0 3.2 127.0 1.1 133.0 1.7 134.0 7.7 135.0 1.0 137.0 2.7 142.0 1.7 169.0 100.0 170.0 8.9 171.0 36.6 172.0 3.2 173.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 Cl N S 0.05 ml : 0.5 ml CDCl3 m-chlorophenyl isothiocyanate 
Assign. Shift(ppm)
A 7.24 B 7.21 C 7.168 D 7.074
Hz ppm Int.2908.20 7.277 223 2900.15 7.257 653 2897.58 7.251 171 2892.33 7.238 1000 2890.38 7.233 938 2888.55 7.228 599 2884.03 7.217 170 2882.20 7.212 252 2880.49 7.208 123 2866.70 7.174 538 2864.75 7.169 890 2863.04 7.164 496 2832.28 7.087 374 2830.44 7.083 575 2828.74 7.079 306 2825.07 7.069 318 2823.24 7.065 483 2821.29 7.060 262
in CDCl3
liquid film
