5798-75-4

4-溴苯甲酸乙酯(5798-75-4)質(zhì)譜(MS)

產(chǎn)品名稱:4-溴苯甲酸乙酯

CAS:5798-75-4

分子式:C9H9BrO2

分子量: 229.07

InChI:InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

InChIKey: XZIAFENWXIQIKR-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C1=CC=C(Br)C=C1

Mass

MS-IW-4039          
ethyl p-bromobenzoate
C9H9BrO2            (Mass of molecular ion:    228)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       3.2
      28.0       1.0
      29.0       5.7
      38.0       1.5
      45.0       5.2
      50.0      14.7
      51.0       3.4
      65.0       2.3
      74.0       6.8
      75.0      22.6
      76.0      23.1
      77.0       3.9
     103.0       1.1
     104.0       3.6
     105.0       1.7
     149.0      11.5
     150.0       1.2
     155.0      28.8
     156.0       2.7
     157.0      28.2
     158.0       2.1
     183.0     100.0
     184.0      11.5
     185.0      97.4
     186.0      11.0
     200.0      43.2
     201.0       3.5
     202.0      42.4
     203.0       3.4
     213.0       1.3
     215.0       1.1
     227.0       1.1
     228.0      22.7
     229.0       3.4
     230.0      22.2
     231.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₉ Br O₂	0.05 ml : 0.5 ml CDCl₃
ethyl p-bromobenzoate

    Assign.     Shift(ppm)

      A             7.887
      B             7.552
      C             4.363
      D             1.381

     Hz     ppm     Int.

   3159.06   7.905     86
   3156.74   7.899    553
   3154.79   7.894    179
   3150.02   7.882    206
   3147.95   7.877    556
   3145.75   7.872     93
   3024.41   7.568    101
   3022.22   7.563    614
   3020.26   7.558    185
   3015.50   7.546    187
   3013.43   7.541    500
   3011.23   7.535     76
   1754.76   4.391    205
   1747.68   4.374    562
   1740.48   4.356    575
   1733.40   4.338    215
    558.96   1.399    590
    551.88   1.381   1000
    544.68   1.363    582

in CDCl3