5445-17-0

2-溴丙酸甲酯(5445-17-0)质谱(MS)

产品名称:2-溴丙酸甲酯

CAS:5445-17-0

分子式:C4H7BrO2

分子量: 167

InChI:InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3

InChIKey: ACEONLNNWKIPTM-UHFFFAOYSA-N

Smiles:C(OC)(=O)C(Br)C

Mass

MS-NW-5862          
methyl 2-bromopropionate
C4H7BrO2            (Mass of molecular ion:    166)

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

      14.0       1.7
      15.0      52.8
      18.0       1.5
      25.0       1.9
      26.0      16.5
      27.0     100.0
      28.0      23.9
      29.0       8.8
      30.0       2.3
      31.0       7.8
      32.0       1.4
      39.0       1.0
      41.0       4.6
      43.0      27.5
      44.0       1.0
      45.0       1.6
      53.0       1.4
      55.0      17.9
      56.0       7.2
      57.0       1.0
      59.0      84.8
      60.0       2.2
      79.0       1.8
      80.0       1.4
      81.0       1.8
      82.0       1.3
      87.0      97.5
      88.0       4.6
     106.0       5.0
     107.0      67.3
     108.0       6.5
     109.0      65.7
     110.0       1.9
     135.0       6.5
     137.0       5.9
     166.0       6.0
     168.0       5.5

400 MHz in CDCl3

parameter in CDCl3

¹H NMR	399.65 MHz
C₄ H₇ Br O₂	0.05 ml : 0.5 ml CDCl₃
methyl 2-bromopropionate

    Assign.     Shift(ppm)

      A             4.401
      B             3.788
      C             1.831

     Hz     ppm     Int.

   1769.29   4.428     96
   1762.33   4.410    266
   1755.37   4.393    266
   1748.41   4.375     98
   1514.16   3.789   1000
    735.47   1.841    778
    728.52   1.823    751

¹H NMR	300 MHz
C₄ H₇ Br O₂	0.04 ml : 0.5 ml CDCl₃
methyl 2-bromopropionate

    Parameter     ppm  Hz

      D(A)         4.381
      D(B)         1.831
       J(A,B)          6.95
     
      D(C)         3.784

     Hz     ppm     Int.

   1324.78   4.416     41
   1317.83   4.393    123
   1310.88   4.370    125
   1303.95   4.346     43
   1135.20   3.784   1000
    552.77   1.843    504
    545.81   1.819    495

in CDCl3