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4704-77-2

3-溴-1,2-并二酚(4704-77-2)Raman光谱

产品名称:3-溴-1,2-并二酚

CAS:4704-77-2

分子式:C3H7BrO2

分子量: 154.99

InChI:InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

InChIKey: SIBFQOUHOCRXDL-UHFFFAOYSA-N

Smiles:C(O)C(O)CBr

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    Mass

    MS-NW-6104          
    3-bromo-1,2-propanediol
    C3H7BrO2            (Mass of molecular ion:    154)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          14.0       2.5
          15.0      22.8
          18.0       1.9
          19.0       7.1
          26.0       3.0
          27.0      13.3
          28.0       1.9
          29.0      14.6
          30.0       1.8
          31.0      33.6
          32.0       1.5
          39.0       2.4
          41.0       2.2
          42.0       5.2
          43.0      66.9
          44.0     100.0
          45.0      20.3
          55.0       1.5
          57.0       5.0
          58.0       1.1
          60.0       2.3
          61.0      40.7
          62.0       1.1
          74.0       7.9
          79.0       1.1
          80.0       1.5
          81.0       1.1
          82.0       1.5
          93.0       2.1
          95.0       1.9
         106.0       1.3
         107.0       1.1
         108.0       1.4
         122.0       3.4
         123.0      35.0
         124.0       4.8
         125.0      34.0
         126.0       1.6
         179.0       1.8
         181.0       2.0
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C3 H7 Br O2 0.05 ml : 0.5 ml DMSO-d6
    3-bromo-1,2-propanediol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.87 B 3.643 C *1 3.543 D *2 3.42 E *1 3.39 F *2 3.369 J(B,C)=4.4 Hz J(B,D)=5.7Hz J(B,E)=5.6 HZ J(B,F)=6.0 Hz J(C,E)=-10.2 Hz J(D,F)=-11.0 Hz

         Hz     ppm     Int.
    

       1958.13   4.900     31
       1948.00   4.875   1000
       1468.38   3.675     56
       1463.87   3.663    102
       1462.65   3.660    146
       1457.89   3.648    212
       1452.64   3.635    179
       1447.02   3.621     88
       1424.07   3.564    271
       1419.68   3.553    220
       1413.94   3.538    381
       1409.55   3.527    323
       1376.46   3.445    189
       1370.85   3.431    435
       1365.48   3.417    548
       1360.47   3.405    559
       1354.86   3.391    259
       1352.78   3.385    429
       1350.71   3.380    120
       1346.68   3.370    386
       1341.80   3.358    190
       1335.69   3.343    167
    

in DMSO-d6

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liquid film

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