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

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

¹H NMR	399.65 MHz
C₃ H₇ Br O₂	0.05 ml : 0.5 ml DMSO-d₆
3-bromo-1,2-propanediol

    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