Methyl 3-nitrobenzoate(618-95-1) IR2

Product NameMethyl 3-nitrobenzoate

CAS 618-95-1

Molecular FormulaC8H7NO4

Molecular Weight181.15

InChIInChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3

InChIKey AXLYJLKKPUICKV-UHFFFAOYSA-N

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

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Mass

MS-NW-4872          
methyl m-nitrobenzoate
C8H7NO4             (Mass of molecular ion:    181)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       6.7
      28.0       2.3
      29.0       1.2
      30.0       2.4
      37.0       1.1
      38.0       1.7
      39.0       2.5
      50.0      15.1
      51.0       2.9
      59.0       2.7
      63.0       2.8
      64.0       3.3
      65.0       1.6
      74.0       5.2
      75.0      14.1
      76.0      24.2
      77.0       8.8
      91.0       1.0
      92.0       8.6
     103.0       7.7
     104.0      27.1
     105.0       2.6
     107.0       1.0
     119.0       6.7
     120.0       8.7
     121.0       2.2
     122.0       2.1
     134.0       1.2
     135.0       9.6
     136.0       4.7
     150.0     100.0
     151.0      16.8
     152.0       1.6
     164.0       2.1
     180.0       1.7
     181.0      23.7
     182.0       2.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ N O₄	0.038 g : 0.5 ml CDCl₃
methyl m-nitrobenzoate

    Assign.     Shift(ppm)

      A             8.862
      B             8.425
      C             8.378
      D             7.677
      E             4.001

     Hz     ppm     Int.

   3543.95   8.868     78
   3543.46   8.867     76
   3541.87   8.863    117
   3539.92   8.858     89
   3373.29   8.441     54
   3372.19   8.438     67
   3370.97   8.435     59
   3369.87   8.433     63
   3365.11   8.421     60
   3364.01   8.418     69
   3362.79   8.415     63
   3361.69   8.412     65
   3353.76   8.392     65
   3352.66   8.389     84
   3352.17   8.388     77
   3351.07   8.386     64
   3346.07   8.373     70
   3344.85   8.370     88
   3344.48   8.369     82
   3343.26   8.366     64
   3076.54   7.699     83
   3076.05   7.697     72
   3068.36   7.678    140
   3060.55   7.659     75
   3060.06   7.657     64
   1599.00   4.002   1000

in CDCl3