3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE(1840-19-3) IR1
Product Name3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE
CAS1840-19-3
Molecular FormulaC8H4F3NS
Molecular Weight203.18
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
InChIKey GFEPANUKFYVALF-UHFFFAOYSA-N
SmilesC1(N=C=S)=CC=CC(C(F)(F)F)=C1
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MassMS-NW-7836 m-(trifluoromethyl)phenyl isothiocyanate C8H4F3NS (Mass of molecular ion: 203)
Source Temperature: 230 °C Sample Temperature: 140 °C Reservoir, 75 eV
31.0 1.1 37.0 1.4 38.0 1.6 39.0 1.8 44.0 1.1 45.0 1.0 50.0 5.7 51.0 2.8 57.0 2.3 62.0 1.3 63.0 2.6 64.0 1.5 69.0 4.3 70.0 1.9 74.0 2.9 75.0 10.3 76.0 2.5 76.5 1.2 81.0 1.1 88.0 1.3 90.0 1.7 94.0 1.1 95.0 9.9 99.0 1.7 101.5 4.0 102.0 1.1 108.0 1.0 119.0 1.4 121.0 1.2 125.0 4.9 126.0 2.4 134.0 1.4 139.0 2.1 145.0 51.7 146.0 4.3 152.0 1.5 153.0 4.1 159.0 1.7 170.0 1.2 183.0 1.0 184.0 8.2 202.0 3.3 203.0 100.0 204.0 10.5 205.0 5.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H4 F3 N S 0.040 g : 0.5 ml CDCl3 m-(trifluoromethyl)phenyl isothiocyanate 
Assign. Shift(ppm)
A 7.51 B 7.48 C 7.433 D 7.373
Hz ppm Int.3013.18 7.540 47 3007.45 7.526 191 3005.86 7.522 341 3005.25 7.520 324 3004.15 7.517 262 3003.54 7.516 240 2999.51 7.506 582 2999.02 7.505 670 2998.54 7.503 679 2997.92 7.502 986 2997.44 7.501 1000 2996.34 7.498 721 2995.61 7.496 913 2994.87 7.494 889 2994.26 7.493 656 2991.46 7.486 99 2988.16 7.477 655 2987.43 7.476 905 2986.82 7.474 712 2983.28 7.465 79 2982.54 7.463 77 2980.22 7.458 287 2979.61 7.456 389 2978.88 7.454 314 2973.02 7.440 450 2972.29 7.438 630 2971.56 7.436 771 2970.83 7.434 942 2970.21 7.433 917 2969.60 7.431 739 2968.63 7.429 657 2968.02 7.427 455 2962.77 7.414 53 2960.82 7.409 60 2959.72 7.406 54 2957.89 7.402 48 2956.91 7.399 39 2951.78 7.386 430 2951.29 7.385 462 2950.20 7.382 544 2949.58 7.381 643 2948.12 7.377 367 2947.39 7.375 332 2944.21 7.367 318 2943.85 7.367 340 2942.14 7.362 510 2940.55 7.358 275 2940.06 7.357 262
in CDCl3
liquid film
