608-30-0

2,6-二溴苯胺(608-30-0)核磁图(¹³CNMR)

产品名称:2,6-二溴苯胺

CAS:608-30-0

分子式:C6H5Br2N

分子量: 250.92

InChI:InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2

InChIKey: XIRRDAWDNHRRLB-UHFFFAOYSA-N

Smiles:C1(N)=C(Br)C=CC=C1Br

Mass

MS-NW-1840          
2,6-dibromoaniline
C6H5Br2N            (Mass of molecular ion:    249)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.3
      37.0       6.7
      38.0       8.7
      39.0       5.6
      40.0       1.0
      41.0       3.4
      44.0       1.0
      44.5       7.1
      45.0       2.9
      45.5      12.3
      46.0       1.0
      49.0       1.2
      50.0       1.9
      51.0       1.6
      52.0      12.5
      53.0       1.0
      60.0       1.1
      61.0       6.5
      62.0      10.8
      63.0      23.8
      64.0      10.7
      65.0       7.4
      74.0       2.5
      75.0       1.2
      84.5       4.5
      85.0       3.3
      85.5       4.5
      86.0       3.2
      88.0       2.0
      89.0       3.2
      90.0      61.8
      91.0      26.7
      92.0       1.8
     117.0       1.9
     119.0       1.8
     124.5       3.2
     125.5       5.8
     126.5       2.9
     143.0       4.5
     145.0       3.7
     168.0       1.5
     169.0       3.7
     170.0      13.6
     171.0       4.6
     172.0      11.5
     223.0       1.0
     249.0      50.8
     250.0       5.0
     251.0     100.0
     252.0       7.6
     253.0      48.1
     254.0       3.4
     327.0       1.5
     329.0       4.2
     331.0       3.8
     333.0       1.3

90 MHz in CDCl3

parameter in benzene-d6

parameter in cyclohexane

¹H NMR	89.56 MHz
C₆ H₅ Br₂ N	0.048 g : 0.5 ml CDCl₃
2,6-dibromoaniline

    Assign.     Shift(ppm)

      A             7.353
      B             6.466
      C             4.4

     Hz     ppm     Int.

    663.00   7.403    736
    662.56   7.398    754
    660.38   7.374     63
    659.31   7.362     43
    658.50   7.353     34
    657.63   7.343     32
    654.94   7.313   1000
    651.50   7.275     48
    650.31   7.262     33
    649.75   7.255     31
    586.75   6.552    237
    579.19   6.468    244
    578.44   6.459    237
    576.31   6.435     35
    570.81   6.374    168
    397.56   4.440     83

¹H NMR	300 MHz
C₆ H₅ Br₂ N	3 mol% in benzene-d₆
2,6-dibromoaniline

    Parameter     ppm  Hz

      D(A)         7.039
      D(B)         5.990
      D(C)         4.02
       J(A,B)          7.98
       J(A,C)          0.34
       J(B,C)          0.00
     
     WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 48, 1263 (1970)

     Hz     ppm     Int.

   2115.74   7.052    483
   2107.77   7.026    511
   1804.89   6.016    171
   1796.93   5.990    296
   1788.94   5.963    154
   1206.04   4.020   1000

¹H NMR	300 MHz
C₆ H₅ Br₂ N	3 mol% in cyclohexane
2,6-dibromoaniline

    Parameter     ppm  Hz

      D(A)         7.233
      D(B)         6.318
      D(C)         4.42
       J(A,B)          8.02
       J(A,C)          0.36
       J(B,C)          0.00
     
     WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 48, 1263 (1970)

     Hz     ppm     Int.

   2173.97   7.247    480
   2165.96   7.220    507
   1903.31   6.344    175
   1895.30   6.318    299
   1887.29   6.291    156
   1326.03   4.420   1000

in CDCl3