1-Iodo-3-nitrobenzene(645-00-1) IR1

Product Name1-Iodo-3-nitrobenzene

CAS 645-00-1

Molecular FormulaC6H4INO2

Molecular Weight249.01

InChIInChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChIKey CBYAZOKPJYBCHE-UHFFFAOYSA-N

SmilesC1(I)=CC=CC([N+]([O-])=O)=C1

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Mass

MS-NW-1383          
m-iodonitrobenzene
C6H4INO2            (Mass of molecular ion:    249)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      28.0       1.0
      30.0       4.5
      37.0       2.4
      38.0       3.0
      39.0       1.3
      49.0       1.6
      50.0      31.0
      51.0       2.2
      62.0       1.0
      63.0       2.9
      64.0       4.3
      73.0       2.0
      74.0      10.6
      75.0      13.2
      76.0      73.9
      77.0       5.1
      92.0      10.7
     127.0       2.4
     191.0       4.7
     203.0      51.6
     204.0       3.5
     219.0       1.1
     249.0     100.0
     250.0       7.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ I N O₂	0.052 g : 0.5 ml CDCl₃
m-iodonitrobenzene

    Assign.     Shift(ppm)

      A             8.563
      B             8.201
      C             8.029
      D             7.302

     Hz     ppm     Int.

    768.81   8.585    471
    767.00   8.565    774
    765.25   8.545    597
    740.69   8.271    359
    739.63   8.259    412
    738.44   8.246    328
    737.44   8.235    351
    732.44   8.179    409
    731.44   8.168    493
    730.25   8.154    392
    729.19   8.142    449
    724.75   8.093    427
    723.69   8.081    448
    723.13   8.075    436
    722.06   8.063    389
    716.88   8.005    557
    715.81   7.993    518
    715.25   7.987    589
    714.19   7.975    455
    661.19   7.383    644
    653.31   7.295   1000
    645.44   7.207    409
    645.13   7.204    425

in CDCl3

KBr disc

nujol mull

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