Methyl 2-bromo-5-nitrobenzoate(6942-36-5) IR2

Product NameMethyl 2-bromo-5-nitrobenzoate

CAS 6942-36-5

Molecular FormulaC8H6BrNO4

Molecular Weight260.04

InChIInChI=1S/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3

InChIKey VSEYYEKRZNRECT-UHFFFAOYSA-N

SmilesC(OC)(=O)C1=CC([N+]([O-])=O)=CC=C1Br

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Methyl 2-bromo-5-nitrobenzoate(6942-36-5) IR2
Mass

MS-IW-1890          
methyl 2-bromo-5-nitrobenzoate
C8H6BrNO4           (Mass of molecular ion:    259)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       2.1
      29.0       1.0
      30.0       1.7
      37.0       1.4
      38.0       1.2
      49.0       1.0
      50.0       2.9
      51.0       1.1
      53.0       1.1
      59.0       4.4
      61.0       1.2
      62.0       2.2
      63.0       6.2
      64.0       1.0
      73.0       3.5
      74.0      20.5
      75.0      35.5
      76.0       5.2
      77.0       1.7
      78.0       1.6
      89.0       1.3
      91.0       1.3
     103.0       3.1
     109.0       1.3
     110.0       4.7
     111.0       1.0
     112.0       1.5
     119.0       2.0
     126.0       1.6
     128.0       1.3
     137.0       1.1
     138.0       9.3
     139.0       1.2
     140.0       3.0
     150.0       2.8
     153.0       5.4
     154.0      12.6
     155.0       6.3
     156.0      11.2
     157.0       1.9
     169.0       1.5
     170.0       5.5
     171.0       1.2
     172.0       5.1
     181.0       3.1
     182.0      23.5
     183.0       5.0
     184.0      57.1
     185.0       6.4
     186.0      12.3
     187.0       1.7
     197.0       4.6
     198.0       7.0
     199.0       5.5
     200.0       7.2
     201.0       1.3
     213.0       3.9
     214.0       2.2
     215.0      13.7
     216.0       2.7
     217.0       3.6
     228.0     100.0
     229.0      12.0
     230.0      98.8
     231.0      11.8
     232.0       1.2
     259.0      36.3
     260.0       3.6
     261.0      36.1
     262.0       3.3

400 MHz in CDCl3

Methyl 2-bromo-5-nitrobenzoate(6942-36-5) IR2

¹H NMR	399.65 MHz
C₈ H₆ Br N O₄	0.039 g : 0.5 ml CDCl₃
methyl 2-bromo-5-nitrobenzoate

    Assign.     Shift(ppm)

      A             8.655
      B             8.179
      C             7.887
      D             4.005

     Hz     ppm     Int.

   3460.57   8.660    166
   3457.76   8.652    175
   3274.78   8.195     99
   3272.09   8.188     95
   3266.11   8.173    112
   3263.31   8.166    111
   3156.01   7.897    187
   3147.22   7.875    158
   1600.83   4.006   1000

in CDCl3