3958-60-9

2-硝基芐溴(3958-60-9)核磁圖(¹³CNMR)

產(chǎn)品名稱:2-硝基芐溴

CAS:3958-60-9

分子式:C7H6BrNO2

分子量: 216.03

InChI:InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2

InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N

Smiles:C1(CBr)=CC=CC=C1[N+]([O-])=O

Mass

MS-NW-2584          
alpha-bromo-o-nitrotoluene
C7H6BrNO2           (Mass of molecular ion:    215)

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

      18.0       2.4
      26.0       1.0
      27.0       2.7
      28.0       3.8
      29.0       3.6
      30.0      11.7
      37.0       2.5
      38.0       5.6
      39.0      17.2
      40.0       3.1
      41.0       1.0
      44.0       1.0
      49.0       1.0
      50.0      10.0
      51.0      21.7
      52.0       8.2
      53.0       4.3
      61.0       2.6
      62.0       8.9
      63.0      27.0
      64.0      13.5
      65.0      38.1
      66.0       3.9
      74.0       1.9
      75.0       2.5
      76.0       6.9
      77.0      24.8
      78.0     100.0
      79.0       7.6
      80.0       8.8
      81.0       1.5
      82.0       1.2
      86.0       1.6
      87.0       1.7
      88.0       1.2
      89.0      49.2
      90.0      44.4
      91.0      10.0
      92.0      74.6
      93.0       6.3
     104.0       1.6
     105.0      20.1
     106.0       3.1
     108.0      26.8
     109.0       2.0
     118.0       2.3
     119.0       6.4
     120.0       1.9
     121.0       1.2
     136.0      80.5
     137.0       6.9
     169.0       3.0
     171.0       3.0

parameter in DMSO-d6

¹H NMR	300 MHz
C₇ H₆ Br N O₂	0.041 g : 0.5 ml DMSO-d₆
alpha-bromo-o-nitrotoluene

    Parameter     ppm  Hz

      D(A)         8.049
      D(B)         7.860
      D(C)         7.792
      D(D)         7.550
      D(E)         4.842
       J(A,B)          0.
       J(A,C)          1.2
       J(A,D)          8.1
       J(A,E)          0.
       J(B,C)          7.8
       J(B,D)          1.1
       J(B,E)          0.4
       J(C,D)          7.32
       J(C,E)          0.
       J(D,E)          0.

     Hz     ppm     Int.

   2419.41   8.065    217
   2418.30   8.061    222
   2411.35   8.038    241
   2410.21   8.034    246
   2363.19   7.877    119
   2362.05   7.873    131
   2355.43   7.851    268
   2354.29   7.848    260
   2345.06   7.817    154
   2343.95   7.813    152
   2337.90   7.793    194
   2336.85   7.789    208
   2330.17   7.767     92
   2329.03   7.763     89
   2272.96   7.577    134
   2271.67   7.572    131
   2265.76   7.553    138
   2264.72   7.549    212
   2263.67   7.546    144
   2257.73   7.526    100
   2256.47   7.522     97
   1452.61   4.842   1000

in DMSO-d6