3-CHLOROPHENYL ISOTHIOCYANATE(2392-68-9) IR1

Product Name3-CHLOROPHENYL ISOTHIOCYANATE

CAS 2392-68-9

Molecular FormulaC7H4ClNS

Molecular Weight169.63

InChIInChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey WGXCKFMVBAOIFH-UHFFFAOYSA-N

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

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Mass

MS-NW-9686          
m-chlorophenyl isothiocyanate
C7H4ClNS            (Mass of molecular ion:    169)

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

      39.0       1.0
      50.0       5.0
      51.0       2.9
      61.0       1.0
      63.0       2.1
      64.0       1.2
      66.5       1.2
      73.0       1.1
      74.0       3.0
      75.0      17.3
      76.0       2.8
      84.5       4.3
      85.0       2.1
      85.5       1.6
      90.0       2.2
     102.0       1.6
     111.0      37.6
     112.0       2.6
     113.0      12.1
     125.0       3.2
     127.0       1.1
     133.0       1.7
     134.0       7.7
     135.0       1.0
     137.0       2.7
     142.0       1.7
     169.0     100.0
     170.0       8.9
     171.0      36.6
     172.0       3.2
     173.0       1.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ Cl N S	0.05 ml : 0.5 ml CDCl₃
m-chlorophenyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.24
      B             7.21
      C             7.168
      D             7.074

     Hz     ppm     Int.

   2908.20   7.277    223
   2900.15   7.257    653
   2897.58   7.251    171
   2892.33   7.238   1000
   2890.38   7.233    938
   2888.55   7.228    599
   2884.03   7.217    170
   2882.20   7.212    252
   2880.49   7.208    123
   2866.70   7.174    538
   2864.75   7.169    890
   2863.04   7.164    496
   2832.28   7.087    374
   2830.44   7.083    575
   2828.74   7.079    306
   2825.07   7.069    318
   2823.24   7.065    483
   2821.29   7.060    262

in CDCl3