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535-80-8

3-氯苯甲酸(535-80-8)Raman光谱

产品名称:3-氯苯甲酸

CAS:535-80-8

分子式:C7H5ClO2

分子量: 156.57

InChI:InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

InChIKey: LULAYUGMBFYYEX-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1837          
    m-chlorobenzoic acid
    C7H5ClO2            (Mass of molecular ion:    156)
    

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

          18.0       2.6
          27.0       1.2
          36.0       1.3
          37.0       4.3
          37.5       2.6
          38.0       7.1
          39.0       4.3
          45.0       4.0
          49.0       2.9
          50.0      21.1
          51.0      12.5
          52.0       1.2
          53.0       1.4
          55.5       2.7
          60.0       1.1
          61.0       2.0
          62.0       1.2
          63.0       2.2
          64.0       2.6
          65.0       5.2
          69.5       2.9
          73.0       4.1
          74.0      13.2
          75.0      30.5
          76.0       9.0
          77.0      14.0
          78.0       1.1
          84.0       1.7
          85.0       3.8
          86.0       1.0
          87.0       1.2
          99.0       1.0
         105.0       5.8
         110.0       2.5
         111.0      53.1
         112.0       5.1
         113.0      17.3
         114.0       1.3
         121.0       1.4
         122.0       5.0
         128.0       2.4
         138.0       1.1
         139.0      99.5
         140.0       8.3
         141.0      31.4
         142.0       2.6
         156.0     100.0
         157.0       8.2
         158.0      32.4
         159.0       2.4
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

in DMSO_d6

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    1H NMR 399.65 MHz
    C7 H5 Cl O2 0.036 g : 0.5 ml DMSO-d6
    m-chlorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13. B 7.93 C 7.711 D 7.562 90MHZ : HSP-04-022

         Hz     ppm     Int.
    

       3179.62   7.957     21
       3170.64   7.934    684
       3169.58   7.931    855
       3168.93   7.930    783
       3167.23   7.926   1000
       3165.09   7.920    917
       3163.17   7.915    660
       3156.97   7.900     33
       3154.62   7.894     27
       3152.27   7.888     22
       3087.31   7.726    363
       3086.45   7.723    390
       3085.38   7.721    353
       3079.40   7.706    467
       3078.33   7.703    498
       3077.48   7.701    454
       3029.83   7.582    524
       3027.26   7.575     68
       3021.92   7.562    852
       3013.80   7.542    402
    

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    1H NMR 89.56 MHz
    C7 H5 Cl O2 0.044 g : 0.5 ml DMSO-d6
    m-chlorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.93 B 7.92 C 7.694 D 7.574 E 6. COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.

         Hz     ppm     Int.
    

        715.72   7.992    140
        714.16   7.975    404
        712.30   7.954    557
        710.16   7.930    786
        708.20   7.908   1000
        706.54   7.890    604
        704.88   7.871    225
        696.88   7.782    126
        695.21   7.763    254
        692.97   7.738    154
        688.87   7.692    495
        687.11   7.673    679
        685.06   7.650    343
        683.30   7.630    746
        679.49   7.587    176
        675.59   7.544    577
        667.68   7.456    196
    

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    1HNMR (400 MHz, DMSO) δ 13.34 (s, 1H), 7.79 (m, 2H), 7.70(m, 1H), 7.55(t, J = 8.08 Hz, 1H);

in DMSO_d6

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    13CNMR (100MHz, DMSO) δ 166.54, 133.82, 133.37, 133.15, 131.30, 129.30, 128.37.

KBr disc

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nujol mull

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4880 A,100M,powder

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