2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE(2285-12-3) Raman
Product Name2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
CAS2285-12-3
Molecular FormulaC8H4F3NO
Molecular Weight187.12
InChIInChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
InChIKey GZWGTVZRRFPVAS-UHFFFAOYSA-N
SmilesC1(N=C=O)=CC=CC=C1C(F)(F)F
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MassMS-IW-2192 alpha,alpha,alpha-trifluoro-o-tolyl isocyanate C8H4F3NO (Mass of molecular ion: 187)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
28.0 1.3 31.0 1.2 37.0 2.2 38.0 3.0 39.0 4.3 47.0 1.1 50.0 2.8 51.0 3.0 52.0 1.0 57.0 1.5 61.0 1.3 62.0 2.4 63.0 7.8 64.0 4.5 69.0 5.5 70.0 1.1 74.0 1.0 75.0 3.8 79.5 1.2 81.0 1.4 82.0 1.6 84.0 1.1 87.0 1.0 88.0 3.1 89.0 1.3 90.0 5.3 93.5 1.7 95.0 2.1 108.0 2.1 109.0 13.0 112.0 1.5 113.0 2.2 114.0 1.8 120.0 1.4 132.0 6.6 133.0 1.0 137.0 6.4 138.0 1.4 139.0 8.7 140.0 2.9 145.0 8.1 158.0 1.6 159.0 10.8 161.0 1.1 168.0 15.9 169.0 1.5 186.0 2.4 187.0 100.0 188.0 9.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H4 F3 N O 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha-trifluoro-o-tolyl isocyanate 
Assign. Shift(ppm)
A 7.607 B 7.483 C 7.267 D 7.196
Hz ppm Int.3045.04 7.620 739 3044.56 7.619 757 3044.07 7.617 762 3043.58 7.616 748 3037.11 7.600 794 3036.74 7.599 821 3036.25 7.598 832 3035.64 7.596 822 2999.76 7.506 317 2999.15 7.505 378 2998.29 7.503 375 2997.56 7.501 355 2991.58 7.486 743 2991.21 7.485 766 2990.60 7.484 748 2990.23 7.483 734 2984.25 7.468 438 2983.64 7.466 500 2982.67 7.464 497 2982.06 7.462 438 2912.35 7.288 395 2911.25 7.285 557 2910.40 7.283 465 2904.54 7.268 671 2903.69 7.266 905 2902.83 7.264 745 2896.97 7.249 314 2896.12 7.247 416 2895.75 7.246 423 2894.90 7.244 351 2879.76 7.206 1000 2871.70 7.186 880
liquid film
