1,2-Dichloro-4-(chloromethyl)benzene(102-47-6) MS

Product Name1,2-Dichloro-4-(chloromethyl)benzene

CAS 102-47-6

Molecular FormulaC7H5Cl3

Molecular Weight195.47

InChIInChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2

InChIKey YZIFVWOCPGPNHB-UHFFFAOYSA-N

SmilesC1(Cl)=CC=C(CCl)C=C1Cl

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Mass

MS-NW-4681          
alpha,3,4-trichlorotoluene
C7H5Cl3             (Mass of molecular ion:    194)

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

      36.0       2.2
      37.0       1.4
      38.0       1.4
      39.0       3.5
      43.0       2.4
      44.0       1.8
      49.0       1.2
      50.0       3.0
      51.0       1.6
      61.0       6.4
      61.5       2.1
      62.0       6.1
      63.0       8.1
      72.0       1.0
      73.0       5.3
      74.0       1.4
      75.0       2.2
      79.0       3.1
      79.5       1.2
      80.0       1.9
      84.0       1.0
      85.0       1.4
      86.0       1.8
      87.0       2.5
      89.0      11.0
      97.0       3.0
      99.0       2.9
     109.0       1.0
     123.0      11.7
     124.0       5.2
     125.0       4.7
     126.0       1.8
     133.0       3.1
     135.0       1.9
     159.0     100.0
     160.0       8.4
     161.0      64.2
     162.0       5.3
     163.0      10.5
     193.0       1.7
     194.0      18.7
     195.0       3.0
     196.0      18.0
     197.0       1.9
     198.0       5.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₅ Cl₃	0.02 ml : 0.5 ml CDCl₃
alpha,3,4-trichlorotoluene

    Assign.     Shift(ppm)

      A             4.505
      B             7.221
      C             7.42
      D             7.48

     Hz     ppm     Int.

    670.94   7.492    215
    670.44   7.486    220
    668.94   7.470    337
    668.44   7.464    278
    661.25   7.384    406
    649.94   7.258    230
    649.38   7.251    167
    647.94   7.235    191
    641.69   7.165     94
    639.63   7.142     91
    403.50   4.506   1000
    401.19   4.480     48

in CDCl3