52727-57-8

5-溴氨基苯甲酸甲酯(52727-57-8)核磁圖(¹HNMR)

產(chǎn)品名稱(chēng):5-溴氨基苯甲酸甲酯

CAS:52727-57-8

分子式:C8H8BrNO2

分子量: 230.06

InChI:InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3

InChIKey: QVNYNHCNNGKULA-UHFFFAOYSA-N

Smiles:C(OC)(=O)C1=CC(Br)=CC=C1N

Mass

MS-KW-0271          
methyl 5-bromoanthranilate
C8H8BrNO2           (Mass of molecular ion:    229)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       3.9
      28.0       3.3
      29.0       2.0
      31.0       1.7
      37.0       2.7
      38.0       5.2
      39.0       5.5
      40.0       1.9
      41.0       5.7
      44.0       1.7
      44.5       2.5
      45.0       1.5
      45.5       9.4
      50.0       2.3
      51.0       2.6
      52.0      13.0
      53.0       2.4
      59.0       1.4
      61.0       3.7
      62.0       8.9
      63.0      28.1
      64.0      11.5
      65.0       6.9
      66.0       1.2
      74.0       2.2
      75.0       2.8
      77.0       1.4
      78.0       1.6
      79.0       1.7
      80.0       1.3
      82.0       1.2
      85.0       3.8
      86.0       3.8
      88.0       1.7
      89.0       3.8
      90.0      27.6
      91.0      20.9
      92.0       3.4
      99.0       2.5
     100.0       2.5
     107.0       2.1
     114.0       2.6
     115.0       2.6
     117.0       2.5
     118.0       1.2
     119.0       1.7
     135.0       3.1
     142.0       2.1
     143.0       7.8
     144.0       2.5
     145.0       7.3
     168.0       1.7
     169.0      21.3
     170.0      29.2
     171.0      23.3
     172.0      26.9
     173.0       2.8
     197.0     100.0
     198.0      26.0
     199.0      98.9
     200.0      25.5
     201.0       2.1
     229.0      80.5
     230.0       8.1
     231.0      79.3
     232.0       7.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈H₈BrNO₂	0.039 g : 0.5 ml CDCl₃
methyl 5-bromoanthranilate

    Assign.     Shift(ppm)

     A           7.955
     B           7.311
     C           6.547
     D           5.7
     E           3.861

     Hz     ppm     Int.

   3181.52   7.959    165
   3179.08   7.953    167
   2928.35   7.325     92
   2925.91   7.319     88
   2919.56   7.303     96
   2917.12   7.297     92
   2621.83   6.559    156
   2613.04   6.537    149
   2280.64   5.705      8
   1616.34   4.044      6
   1543.71   3.862   1000
   1469.12   3.675      5

in CDCl3