3-Methylphenyl isothiocyanate(621-30-7) IR1

Product Name3-Methylphenyl isothiocyanate

CAS 621-30-7

Molecular FormulaC8H7NS

Molecular Weight149.21

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

InChIKey BDPQUWSFKCFOST-UHFFFAOYSA-N

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

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7197          
m-tolyl isothiocyanate
C8H7NS              (Mass of molecular ion:    149)

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

      27.0       1.0
      38.0       1.6
      39.0       8.7
      41.0       1.8
      45.0       1.8
      50.0       3.0
      51.0       4.5
      52.0       1.3
      61.0       1.3
      61.5       1.3
      62.0       2.4
      63.0       6.9
      64.0       2.7
      65.0      16.4
      66.0       1.1
      70.0       1.0
      74.0       1.2
      74.5       4.3
      75.0       1.7
      76.0       1.2
      77.0       2.3
      78.0       1.4
      89.0       7.1
      90.0       4.6
      91.0      50.1
      92.0       3.9
     104.0       2.6
     116.0       4.3
     117.0       7.2
     121.0       4.6
     122.0       1.5
     148.0      19.3
     149.0     100.0
     150.0      10.6
     151.0       4.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ N S	0.05 ml : 0.5 ml CDCl₃
m-tolyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.200
      B             7.063
      C             7.01
      D             6.99
      E             2.316

     Hz     ppm     Int.

   2885.86   7.221     97
   2878.30   7.203    225
   2870.48   7.183    144
   2826.90   7.074    155
   2819.21   7.055    121
   2818.48   7.053    109
   2800.05   7.007    295
   2799.32   7.005    334
   2798.58   7.003    320
   2791.02   6.984    114
   2790.41   6.983    114
   2789.92   6.981    109
    925.66   2.317   1000

in CDCl3