1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride(52605-52-4) Raman

Product Name1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride

CAS 52605-52-4

Molecular FormulaC13H19Cl3N2

Molecular Weight309.66

InChIInChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H

InChIKey JVLRNANYLVRULL-UHFFFAOYSA-N

SmilesClC1=CC=CC(N2CCN(CCCCl)CC2)=C1.Cl

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Mass

MS-KW-0573          
1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride
C13H18Cl2N2 HCl     (Mass of molecular ion:    272)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.6
      18.0       2.8
      27.0       2.5
      28.0       7.1
      29.0       2.1
      30.0       2.1
      35.0       2.6
      36.0      25.7
      38.0       8.6
      39.0       2.0
      41.0       9.6
      42.0      24.2
      43.0      18.4
      44.0       1.6
      50.0       1.0
      51.0       2.1
      54.0       2.4
      55.0       2.5
      56.0      13.1
      57.0       2.6
      63.0       1.1
      68.0       1.4
      69.0       2.0
      70.0      42.5
      71.0       3.7
      75.0       4.7
      76.0       1.4
      77.0       4.2
      82.0       1.5
      83.0       1.0
      84.0       3.2
      87.0       2.6
      89.0       1.1
      96.0       1.8
      98.0      16.4
      99.0       1.6
     104.0       3.2
     104.5      11.4
     105.0       5.0
     105.5       3.8
     106.0       4.2
     108.0       1.0
     111.0       9.1
     112.0       1.6
     113.0       3.1
     117.0       1.8
     118.0       4.9
     119.0       1.0
     120.0       2.8
     125.0       4.3
     127.0       1.7
     130.0       1.3
     131.0       1.3
     132.0      18.5
     133.0       1.9
     134.0       5.9
     138.0      11.2
     139.0      17.8
     140.0      10.1
     141.0       6.1
     142.0       2.2
     153.0       2.3
     154.0       3.6
     155.0       1.2
     156.0       1.2
     166.0      15.9
     167.0       3.7
     168.0       6.6
     169.0       1.3
     181.0       5.6
     183.0       1.8
     194.0       3.7
     195.0       1.8
     196.0       1.6
     207.0       2.4
     208.0       1.0
     209.0     100.0
     210.0      13.4
     211.0      32.3
     212.0       4.2
     236.0       1.3
     237.0       1.1
     257.0       1.2
     271.0       1.6
     272.0      29.2
     273.0       5.3
     274.0      18.6
     275.0       3.0
     276.0       3.2
     316.0       1.0
     318.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃H₁₈Cl₂N₂ HCl	0.041 g : 0.5 ml DMSO-d₆
1-(m-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride

    Assign.     Shift(ppm)

     A          11.6
     B           7.264
     C           7.056
     D           6.966
     E           6.875
     F           3.874
     G           3.776
     J           3.556
     K           3.25
     L           3.147
     M           2.285
     
     assigned by C-H COSY

     Hz     ppm     Int.

   4626.00  11.572     81
   2912.73   7.286    348
   2904.49   7.266    635
   2896.43   7.245    440
   2822.79   7.061    355
   2820.59   7.056    617
   2818.39   7.050    415
   2789.63   6.978    317
   2787.62   6.973    281
   2781.21   6.957    267
   2779.38   6.953    247
   2752.63   6.886    364
   2751.35   6.883    348
   2744.94   6.867    320
   2743.47   6.863    322
   1555.01   3.890    208
   1542.74   3.859    236
   1515.99   3.793    533
   1509.58   3.776   1000
   1503.17   3.760    542
   1427.33   3.571    211
   1416.16   3.543    245
   1320.36   3.303    149
   1303.14   3.260    360
   1295.81   3.242    464
   1287.75   3.222    287
   1257.89   3.147    184
    927.26   2.320    128
    920.84   2.304    286
    912.78   2.284    294
    905.09   2.264    268
    898.68   2.248    110

in DMSO-d6