3-Bromoaniline(591-19-5) ESR

Product Name3-Bromoaniline

CAS 591-19-5

Molecular FormulaC6H6BrN

Molecular Weight172.02

InChIInChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

InChIKey DHYHYLGCQVVLOQ-UHFFFAOYSA-N

SmilesC1(N)=CC=CC(Br)=C1

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3-Bromoaniline(591-19-5) ESR
Mass

MS-NW-2613          
m-bromoaniline
C6H6BrN             (Mass of molecular ion:    171)

   Source Temperature: 280 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      26.0       1.0
      28.0       3.4
      37.0       3.8
      38.0       7.7
      39.0      16.4
      40.0       2.2
      41.0       5.5
      42.0       2.1
      44.5       1.2
      45.5       4.3
      49.0       1.2
      50.0       4.3
      51.0       2.5
      52.0       7.7
      53.0       1.3
      54.0       1.5
      61.0       3.6
      62.0       5.8
      63.0      13.7
      64.0       8.5
      65.0      61.6
      66.0       7.7
      74.0       2.3
      75.0       1.8
      79.0       1.2
      81.0       1.2
      85.5       2.3
      86.5       2.3
      90.0       2.9
      91.0       9.5
      92.0      55.3
      93.0       3.9
     117.0       1.1
     119.0       1.0
     143.0       1.9
     145.0       2.1
     171.0     100.0
     172.0       7.4
     173.0      99.3
     174.0       7.1

90 MHz in CDCl3

3-Bromoaniline(591-19-5) ESR

¹H NMR	89.56 MHz
C₆ H₆ Br N	10.4 mol% in CDCl₃
m-bromoaniline

    Assign.     Shift(ppm)

      A             6.94
      B             6.83
      C             6.78
      D             6.54
      E             3.60

     Hz     ppm     Int.

    632.81   7.066     69
    631.44   7.051     41
    625.88   6.989    116
    624.50   6.973    258
    618.13   6.902    204
    617.13   6.891    347
    616.50   6.884    253
    614.69   6.864    421
    613.06   6.846    310
    609.06   6.801    180
    607.69   6.786    511
    606.81   6.776    264
    605.75   6.764    388
    605.19   6.758    158
    604.13   6.746     58
    590.31   6.592    200
    588.56   6.572    196
    588.06   6.567    172
    586.44   6.549    135
    583.00   6.510    139
    581.06   6.488    170
    579.06   6.466    109
    322.38   3.600   1000

in CDCl3