586-35-6

2-溴四苯醌(586-35-6)核磁图(¹³CNMR)

产品名称:2-溴四苯醌

CAS:586-35-6

分子式:C8H5BrO4

分子量: 245.03

InChI:InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey: QPBGNSFASPVGTP-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=CC=C(C(O)=O)C=C1Br

Mass

MS-NW-9450          
2-bromoterephthalic acid
C8H5BrO4            (Mass of molecular ion:    244)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.7
      18.0      10.0
      28.0       1.3
      37.0       2.3
      38.0       2.0
      39.0       2.9
      44.0       2.2
      45.0       3.7
      49.0       1.1
      50.0       9.0
      51.0       3.7
      53.0       5.2
      62.0       1.4
      63.0       7.0
      64.0       5.4
      65.0       2.2
      69.0       1.0
      73.0       3.2
      74.0      15.2
      75.0      17.1
      76.0       5.1
      77.0       2.4
      78.0       1.1
      80.0       1.8
      81.0       3.1
      82.0       1.7
      91.0       4.7
      92.0      12.4
      93.0       1.2
     102.0       2.5
     103.0       4.4
     105.0       1.2
     106.0       1.0
     109.0       1.1
     113.0       1.9
     114.0       1.9
     117.0       1.4
     119.0       3.9
     120.0       3.5
     121.0       1.2
     143.0      13.8
     145.0      13.3
     149.0       2.4
     153.0       1.2
     155.0       3.5
     157.0       2.3
     165.0       1.0
     166.0       2.0
     171.0       1.6
     173.0       1.4
     183.0       3.1
     185.0       2.3
     199.0      16.2
     200.0       2.1
     201.0      15.6
     202.0       1.7
     216.0       1.2
     218.0       1.0
     227.0      87.8
     228.0       8.1
     229.0      86.1
     230.0       7.7
     244.0     100.0
     245.0       9.1
     246.0      98.0
     247.0       8.8
     248.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₅ Br O₄	0.029 g : 0.5 ml DMSO-d₆
2-bromoterephthalic acid

    Assign.     Shift(ppm)

      A             8.170
      B             8.005
      C             7.849

     Hz     ppm     Int.

   3272.71   8.189     21
   3265.99   8.173    963
   3264.40   8.169   1000
   3204.71   8.019    494
   3203.13   8.015    454
   3196.78   7.999    611
   3195.19   7.995    600
   3140.63   7.859    952
   3135.74   7.847     52
   3132.69   7.839    780
   3127.81   7.827     25

in DMSO-d6