59748-90-2

4-溴-2-氯苯甲酸(59748-90-2)核磁图(¹³CNMR)

产品名称:4-溴-2-氯苯甲酸

CAS:59748-90-2

分子式:C7H4BrClO2

分子量: 235.46

InChI:InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

InChIKey: JAVZWSOFJKYSDY-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(Br)C=C1Cl

Mass

MS-NW-7385          
4-bromo-2-chlorobenzoic acid
C7H4BrClO2          (Mass of molecular ion:    234)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      37.0       5.3
      38.0       2.9
      39.0       1.1
      45.0       3.8
      49.0       3.3
      50.0      10.1
      51.0       2.7
      53.0       2.7
      55.0       3.5
      56.0       1.2
      61.0       2.2
      62.0       1.9
      63.0       7.3
      64.0       2.1
      69.0       2.0
      72.0       1.7
      73.0       8.8
      74.0      29.6
      75.0      34.4
      76.0       3.3
      77.0       1.0
      84.0       5.0
      85.0       2.0
      86.0       1.9
      91.0       2.8
      92.0       1.2
      99.0       5.0
     101.0       2.2
     103.0       4.0
     104.0       5.3
     105.0       1.3
     108.0       1.2
     108.5       1.4
     109.0       6.8
     109.5       1.8
     110.0      14.2
     111.0       6.8
     112.0       5.2
     113.0       1.5
     143.0       1.4
     145.0       1.2
     153.0       2.0
     154.0       3.2
     155.0       2.4
     156.0       3.0
     189.0      17.0
     190.0       2.0
     191.0      21.8
     192.0       1.8
     193.0       5.2
     206.0       2.7
     208.0       3.6
     217.0      67.9
     218.0       5.7
     219.0      88.1
     220.0       7.2
     221.0      21.8
     222.0       1.7
     234.0      78.2
     235.0       6.2
     236.0     100.0
     237.0       8.1
     238.0      24.9
     239.0       2.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Br Cl O₂	0.036 g : 0.5 ml DMSO-d₆
4-bromo-2-chlorobenzoic acid

    Assign.     Shift(ppm)

      A             7.851
      B             7.763
      C             7.668

     Hz     ppm     Int.

   3138.43   7.853    925
   3136.60   7.849    912
   3107.42   7.776    668
   3099.12   7.755   1000
   3069.09   7.680    646
   3067.14   7.675    587
   3063.35   7.666     26
   3060.79   7.659    432
   3058.84   7.654    427

in CDCl3