3-BROMOPHENYL ISOTHIOCYANATE(2131-59-1) 1H NMR
Product Name3-BROMOPHENYL ISOTHIOCYANATE
CAS2131-59-1
Molecular FormulaC7H4BrNS
Molecular Weight214.08
InChIInChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey ZMGMGHNOACSMQN-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC(N=C=S)=C1
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MassMS-IW-9455 m-bromophenyl isothiocyanate C7H4BrNS (Mass of molecular ion: 213)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.0 32.0 1.2 37.0 4.5 38.0 4.8 39.0 5.2 44.0 2.3 45.0 1.5 49.0 2.2 50.0 22.4 51.0 6.5 52.0 1.2 61.0 2.2 62.0 3.2 63.0 9.4 64.0 5.4 66.5 2.6 67.0 11.6 67.5 1.1 69.0 1.6 70.0 2.2 73.0 2.1 74.0 10.1 75.0 27.0 76.0 19.8 77.0 1.4 81.0 1.0 82.0 1.3 83.0 1.8 84.0 1.2 88.0 1.3 90.0 17.6 91.0 1.3 102.0 5.3 106.5 5.9 107.0 6.5 107.5 6.0 108.0 2.2 133.0 3.2 134.0 67.2 135.0 6.2 136.0 3.3 155.0 22.0 156.0 1.6 157.0 21.5 158.0 1.5 183.0 1.0 213.0 98.2 214.0 9.1 215.0 100.0 216.0 9.1 217.0 4.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 Br N S 0.05 ml : 0.5 ml CDCl3 m-bromophenyl isothiocyanate 
Assign. Shift(ppm)
A 7.372 B 7.325 C 7.189 D 7.113
Hz ppm Int.2952.27 7.388 363 2951.17 7.385 394 2950.44 7.383 453 2949.34 7.380 434 2944.34 7.368 456 2943.24 7.365 479 2942.50 7.363 539 2941.41 7.360 513 2929.44 7.331 641 2927.49 7.326 998 2925.54 7.321 549 2881.71 7.211 495 2873.66 7.191 1000 2865.72 7.171 628 2847.29 7.125 530 2846.19 7.122 572 2845.34 7.120 525 2844.24 7.117 505 2841.67 7.111 49 2839.23 7.105 341 2838.13 7.102 343 2837.28 7.100 350 2836.18 7.097 317
in CDCl3
liquid film
