51-44-5

3,4-二氯苯甲酸(51-44-5)質(zhì)譜(MS)

產(chǎn)品名稱:3,4-二氯苯甲酸

CAS:51-44-5

分子式:C7H4Cl2O2

分子量: 191.01

InChI:InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

InChIKey: VPHHJAOJUJHJKD-UHFFFAOYSA-N

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

Mass

MS-NW-4797          
3,4-dichlorobenzoic acid
C7H4Cl2O2           (Mass of molecular ion:    190)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       2.2
      28.0       1.5
      36.0       2.6
      37.0       4.9
      38.0       2.4
      39.0       1.3
      44.0       1.2
      45.0       4.3
      49.0       2.7
      50.0       8.4
      51.0       2.6
      53.0       1.4
      54.5       3.3
      55.0       3.0
      55.5       1.3
      56.0       1.0
      61.0       1.9
      62.0       1.7
      63.0       3.9
      72.0       1.5
      72.5       2.4
      73.0       6.9
      73.5       1.5
      74.0      20.9
      75.0      19.8
      76.0       1.8
      81.0       2.1
      82.0       1.4
      84.0       5.8
      85.0       3.7
      86.0       2.2
      86.5       2.3
      87.0       1.5
      87.5       1.4
      99.0       6.5
     101.0       2.3
     108.0       1.5
     109.0      17.2
     110.0       6.5
     111.0      10.8
     112.0       2.3
     113.0       1.8
     144.0       1.6
     145.0      38.9
     146.0       4.1
     147.0      24.9
     148.0       2.4
     149.0       4.3
     162.0       3.0
     164.0       1.9
     173.0      98.8
     174.0       8.2
     175.0      64.1
     176.0       5.3
     177.0      10.6
     190.0     100.0
     191.0       7.9
     192.0      63.7
     193.0       5.4
     194.0      10.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Cl₂ O₂	0.032 g : 0.5 ml DMSO-d₆
3,4-dichlorobenzoic acid

    Assign.     Shift(ppm)

      A            13.5
      B             8.064
      C             7.893
      D             7.777

     Hz     ppm     Int.

   3223.85   8.067    851
   3222.14   8.063    943
   3160.60   7.909    464
   3158.46   7.904    482
   3155.90   7.897     24
   3152.05   7.888    642
   3150.13   7.883    724
   3147.57   7.876     21
   3146.50   7.874     21
   3111.88   7.787   1000
   3107.82   7.777     32
   3103.55   7.766    749
   3100.77   7.759     21

KBr disc