4-Methylphenyl isothiocyanate(622-59-3) Raman

Product Name4-Methylphenyl isothiocyanate

CAS 622-59-3

Molecular FormulaC8H7NS

Molecular Weight149.21

InChIInChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

InChIKey ABQKHKWXTUVKGF-UHFFFAOYSA-N

SmilesC1(N=C=S)=CC=C(C)C=C1

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4-Methylphenyl isothiocyanate(622-59-3) Raman
Mass

MS-NW-9689          
p-tolyl isothiocyanate
C8H7NS              (Mass of molecular ion:    149)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      38.0       1.0
      39.0       6.3
      41.0       1.2
      45.0       2.1
      50.0       2.4
      51.0       3.6
      52.0       1.2
      61.0       1.1
      61.5       1.3
      62.0       1.9
      63.0       5.8
      64.0       2.1
      65.0      10.6
      74.0       1.0
      74.5       4.3
      75.0       1.4
      76.0       1.0
      77.0       2.8
      78.0       1.3
      89.0       7.6
      90.0       4.7
      91.0      46.4
      92.0       3.6
     104.0       3.6
     116.0       3.7
     117.0       5.7
     121.0       5.0
     122.0       1.4
     133.0       1.0
     148.0      34.1
     149.0     100.0
     150.0      11.3
     151.0       5.1

400 MHz in CDCl3

4-Methylphenyl isothiocyanate(622-59-3) Raman

¹H NMR	399.65 MHz
C₈ H₇ N S	0.037 g : 0.5 ml CDCl₃
p-tolyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.130
      B             7.105
      C             2.337

     Hz     ppm     Int.

   2856.20   7.147     93
   2855.59   7.146    108
   2853.76   7.141     49
   2853.15   7.140     42
   2849.85   7.131     72
   2849.37   7.130     81
   2847.05   7.124    394
   2842.65   7.113    150
   2841.19   7.110    542
   2838.75   7.104    110
   2834.84   7.094     65
   2832.52   7.088    142
    934.20   2.338   1000

in CDCl3