4-Fluorophenyl isocyanate(1195-45-5) MS

Product Name4-Fluorophenyl isocyanate

CAS 1195-45-5

Molecular FormulaC7H4FNO

Molecular Weight137.11

InChIInChI=1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey DSVGFKBFFICWLZ-UHFFFAOYSA-N

SmilesC1(F)=CC=C(N=C=O)C=C1

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Mass

MS-NW-7126          
p-fluorophenyl isocyanate
C7H4FNO             (Mass of molecular ion:    137)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      28.0       2.2
      31.0       6.5
      37.0       2.8
      38.0       3.4
      39.0       1.8
      50.0       3.1
      51.0       1.8
      52.0       2.4
      54.5       2.6
      56.0       3.9
      57.0       6.7
      58.0       1.8
      61.0       2.5
      62.0       5.1
      63.0       4.9
      64.0       2.2
      68.0       1.0
      68.5       4.3
      69.0       1.6
      74.0       1.3
      75.0       2.0
      81.0       5.4
      82.0      25.1
      83.0       2.7
      89.0       9.8
      90.0       1.1
     108.0       4.2
     109.0      48.8
     110.0       4.0
     137.0     100.0
     138.0       7.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₄ F N O	0.04 ml : 0.5 ml CDCl₃
p-fluorophenyl isocyanate

    Assign.     Shift(ppm)

      A             7.03

     Hz     ppm     Int.

    635.69   7.098     31
    634.94   7.090     41
    634.31   7.083     45
    631.38   7.050   1000
    629.38   7.028     73
    628.69   7.020     55
    627.75   7.010     56
    625.75   6.987    375
    624.19   6.970    357
    621.25   6.937     32
    620.69   6.931     35
    619.31   6.916     22
    618.44   6.906     31
    615.63   6.874     26
    614.94   6.867     25
    614.13   6.858     22

in CDCl3