2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE(2285-12-3) MS

Product Name2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE

CAS 2285-12-3

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

Request For Quotation

¹HNMR

IR1

Raman

2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE(2285-12-3) MS
Mass

MS-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

2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE(2285-12-3) MS

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