3-Bromobenzylamine hydrochloride(39959-54-1) IR2

Product Name3-Bromobenzylamine hydrochloride

CAS 39959-54-1

Molecular FormulaC7H9BrClN

Molecular Weight222.51

InChIInChI=1S/C7H8BrN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H

InChIKey UGEQUCUBWNAUJS-UHFFFAOYSA-N

SmilesC1(CN)=CC=CC(Br)=C1.Cl

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Mass

MS-KW-0267          
3-bromobenzylamine hydrochloride
C7H8BrN HCl         (Mass of molecular ion:    185)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.2
      18.0       4.6
      27.0       1.9
      28.0      33.6
      29.0      10.2
      30.0      62.3
      31.0       1.0
      35.0       4.8
      36.0      41.0
      37.0       2.8
      38.0      14.7
      39.0       4.7
      49.0       1.2
      50.0      12.3
      51.0      13.1
      51.5       2.2
      52.0       4.8
      52.5      15.9
      53.0       5.7
      54.0       1.2
      61.0       1.0
      62.0       2.6
      63.0       5.3
      64.0       1.3
      73.0       1.2
      74.0       4.8
      75.0       8.2
      76.0       8.6
      77.0      36.3
      78.0      15.0
      79.0      15.5
      80.0       1.9
      82.0       1.2
      89.0       7.3
      90.0       6.9
      91.0       1.9
      92.0       1.3
      93.0       1.0
     102.0       3.1
     103.0       2.4
     104.0       6.8
     105.0       3.6
     106.0     100.0
     107.0       8.4
     155.0       1.8
     156.0       2.0
     157.0       7.4
     158.0       2.4
     159.0       5.5
     169.0       4.7
     170.0       1.2
     171.0       4.4
     172.0       1.0
     181.0       2.2
     182.0       1.9
     183.0       3.1
     184.0      32.9
     185.0      14.8
     186.0      31.1
     187.0      13.4
     188.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇H₈BrN HCl	0.040 g : 0.5 ml DMSO-d₆
3-bromobenzylamine hydrochloride

    Assign.     Shift(ppm)

     A           8.75
     B           7.813
     C           7.57
     D           7.376
     E           4.027

     Hz     ppm     Int.

   3500.22   8.756    286
   3125.16   7.818    267
   3123.48   7.813    453
   3121.80   7.809    274
   3031.01   7.582    224
   3028.87   7.577    307
   3027.20   7.573    248
   3023.08   7.562    281
   3020.94   7.557    419
   3019.26   7.553    288
   2955.94   7.394    315
   2948.16   7.375    492
   2940.22   7.355    215
   1610.11   4.028   1000

in DMSO-d6