2,6-Dichlorophenyl isocyanate(39920-37-1) IR2

Product Name2,6-Dichlorophenyl isocyanate

CAS 39920-37-1

Molecular FormulaC7H3Cl2NO

Molecular Weight188.01

InChIInChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H

InChIKey HMVKMAMIRAVXAN-UHFFFAOYSA-N

SmilesC1(Cl)=CC=CC(Cl)=C1N=C=O

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Mass

MS-NW-7548          
2,6-dichlorophenyl isocyanate
C7H3Cl2NO           (Mass of molecular ion:    187)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      28.0       1.7
      36.0       1.7
      37.0       7.6
      38.0       5.9
      39.0       3.8
      44.0       1.1
      44.5       1.6
      47.0       3.3
      48.0       2.1
      49.0       5.7
      50.0       3.8
      51.0       2.8
      60.0       1.9
      61.0       5.9
      61.5       1.8
      62.0       6.8
      63.0       6.0
      64.0       4.6
      72.0       3.1
      73.0      10.0
      74.0       3.8
      75.0       4.1
      76.0       1.2
      79.5       2.8
      80.5       1.8
      84.0       1.7
      86.0       1.6
      87.0       3.0
      88.0       8.1
      89.0       1.3
      93.5       3.8
      94.5       2.5
      97.0       5.7
      98.0       4.5
      99.0       2.3
     100.0       1.7
     109.0       1.1
     124.0      58.4
     125.0       4.4
     126.0      19.0
     127.0       1.4
     159.0      21.6
     160.0       1.9
     161.0      13.9
     162.0       1.2
     163.0       2.4
     187.0     100.0
     188.0       8.2
     189.0      65.5
     190.0       5.4
     191.0      10.5

parameter in DMSO-d6

¹H NMR	300 MHz
C₇ H₃ Cl₂ N O	saturated in DMSO-d₆ at 50C
2,6-dichlorophenyl isocyanate

    Parameter     ppm  Hz

      D(A)         7.478
      D(B)         7.276
       J(A,B)          8.14

     Hz     ppm     Int.

   2247.53   7.492    650
   2239.61   7.465   1000
   2190.36   7.301    340
   2182.77   7.276    308
   2181.75   7.272    297
   2174.16   7.247    201

in DMSO-d6