2,4,6-TRINITROCHLOROBENZENE(88-88-0) Raman

Product Name2,4,6-TRINITROCHLOROBENZENE

CAS 88-88-0

Molecular FormulaC6H2ClN3O6

Molecular Weight247.55

InChIInChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

InChIKey HJRJRUMKQCMYDL-UHFFFAOYSA-N

SmilesC1([N+]([O-])=O)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1Cl

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Mass

MS-NW-4614          
picryl chloride
C6H2ClN3O6          (Mass of molecular ion:    247)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.5
      28.0       2.5
      30.0     100.0
      36.0       1.0
      37.0       4.4
      38.0       2.6
      44.0       4.2
      46.0      12.4
      49.0       1.1
      50.0       2.1
      53.0       1.8
      60.0       1.1
      61.0       6.6
      62.0       9.9
      63.0       1.3
      64.0       1.0
      72.0       2.7
      73.0      10.3
      74.0      63.0
      75.0       5.9
      76.0       1.4
      80.0       1.0
      84.0       1.0
      85.0       2.1
      86.0       1.2
      87.0       2.3
      88.0       2.2
      90.0       1.2
      92.0       2.0
      96.0       3.3
      97.0      12.2
      98.0       2.0
      99.0       4.1
     108.0       8.8
     109.0      60.0
     110.0       7.1
     111.0      20.1
     112.0       1.6
     113.0       1.8
     120.0       3.0
     125.0       4.1
     127.0       1.9
     154.0       4.8
     155.0       2.7
     156.0       1.8
     166.0       1.3
     201.0       1.0
     231.0       1.4
     247.0      27.8
     248.0       2.3
     249.0       9.4

parameter in CDCl3

¹H NMR	300 MHz
C₆ H₂ Cl N₃ O₆	0.051 g : 0.5 ml CDCl₃
picryl chloride

    Parameter     ppm  Hz

      D(A)         8.863

     Hz     ppm     Int.

   2658.90   8.863   1000

in CDCl3

CCl4 solution

KBr disc

nujol mull

4880 A,200 M,powder

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