1729-67-5

2,3-二溴丙酸甲酯(1729-67-5)核磁圖(¹³CNMR)

產品名稱:2,3-二溴丙酸甲酯

CAS:1729-67-5

分子式:C4H6Br2O2

分子量: 245.9

InChI:InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3

InChIKey: ROXQOUUAPQUMLN-UHFFFAOYSA-N

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

Mass

MS-NW-5856          
methyl 2,3-dibromopropionate
C4H6Br2O2           (Mass of molecular ion:    244)

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

      14.0       1.4
      15.0      51.6
      25.0       2.7
      26.0      17.1
      27.0      59.8
      28.0       4.1
      29.0       6.2
      30.0       2.0
      31.0       4.2
      39.0       2.5
      41.0       6.0
      42.0       1.1
      43.0       4.8
      45.0       2.5
      53.0       2.7
      54.0       1.5
      55.0      37.7
      56.0       1.8
      58.0       2.2
      59.0      82.5
      60.0       1.8
      79.0       2.3
      80.0       3.0
      81.0       2.4
      82.0       2.9
      85.0       2.3
      93.0       2.0
      94.0       1.8
      95.0       9.5
      96.0       1.6
      97.0       8.4
     105.0      15.0
     106.0      21.3
     107.0      15.4
     108.0      21.0
     121.0      12.6
     123.0      18.0
     125.0       6.8
     133.0       6.2
     135.0       6.3
     137.0       3.0
     139.0       3.0
     164.0       1.1
     165.0     100.0
     166.0       5.6
     167.0      95.3
     168.0       5.0
     185.0      11.6
     186.0       1.0
     187.0      23.1
     189.0      10.8
     213.0       2.7
     215.0       4.7
     217.0       2.4

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₄ H₆ Br₂ O₂	0.04 ml : 0.5 ml CDCl₃
methyl 2,3-dibromopropionate

    Assign.     Shift(ppm)

      A     *1      4.452
      B     *1      3.919
      C             3.844
      D             3.697
     
     J(A,B)=10.8HZ. J(A,D)=4.8HZ. J(B,D)=9.8HZ.

     Hz     ppm     Int.

    407.69   4.553     62
    402.94   4.500     76
    396.94   4.433     93
    392.19   4.380    109
    362.56   4.049     74
    352.75   3.939    135
    351.81   3.929     41
    344.38   3.846   1000
    342.00   3.819    124
    336.25   3.755    123
    331.50   3.702    118
    326.50   3.646     60
    321.69   3.592     44

¹H NMR	300 MHz
C₄ H₆ Br₂ O₂	0.04 ml : 0.5 ml CDCl₃
methyl 2,3-dibromopropionate

    Parameter     ppm  Hz

      D(A)         4.452
      D(B)         3.919
      D(C)         3.697
       J(A,B)        -10.75
       J(A,C)          4.75
       J(B,C)          9.81
     
      D(D)         3.844

     Hz     ppm     Int.

   1343.56   4.479     77
   1338.80   4.463     80
   1332.82   4.443     88
   1328.06   4.427     91
   1186.15   3.954     77
   1176.34   3.921    111
   1175.45   3.918     81
   1165.61   3.885     91
   1153.20   3.844   1000
   1116.00   3.720     98
   1111.24   3.704     95
   1106.20   3.687     74
   1101.43   3.671     70

in CDCl3