ETHYL 3-NITROBENZOATE(618-98-4) Raman

Product NameETHYL 3-NITROBENZOATE

CAS 618-98-4

Molecular FormulaC9H9NO4

Molecular Weight195.17

InChIInChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

InChIKey MKBIJCPQTPFQKQ-UHFFFAOYSA-N

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

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Mass

MS2016-05351CW      
ethyl m-nitrobenzoate
C9H9NO4             (Mass of molecular ion:    195)

   Source Temperature: 245 °C
   Sample Temperature:  20 °C
   Direct, 70 eV

      27.0       1.4
      29.0       2.8
      45.0       2.8
      50.0       5.7
      51.0       1.6
      63.0       1.1
      64.0       1.1
      65.0       8.5
      74.0       2.6
      75.0       7.3
      76.0      17.5
      77.0       2.5
      92.0       3.3
      93.0       2.0
     103.0       4.2
     104.0      26.9
     105.0       2.4
     121.0      16.7
     122.0       3.2
     134.0       9.6
     135.0      22.5
     136.0       2.0
     137.0       3.2
     149.0       1.4
     150.0     100.0
     151.0      16.6
     152.0       1.9
     167.0      30.0
     168.0       4.3
     178.0       5.2
     179.0       1.5
     195.0      17.2
     196.0       1.9

400 MHz in CDCl3

in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₉ N O₄	0.042 g : 0.5 ml CDCl₃
ethyl m-nitrobenzoate

    Assign.     Shift(ppm)

      A             8.862
      B             8.420
      C             8.386
      D             7.673
      E             4.456
      F             1.447

     Hz     ppm     Int.

   3544.16   8.869    125
   3543.70   8.868    140
   3542.63   8.865    154
   3541.87   8.863    188
   3540.19   8.859    139
   3539.73   8.858    127
   3371.28   8.436     92
   3370.21   8.433    106
   3368.99   8.430     95
   3367.77   8.427    103
   3363.04   8.415     98
   3361.97   8.413    117
   3360.75   8.410    107
   3359.53   8.407    109
   3356.78   8.400    113
   3355.71   8.397    126
   3355.26   8.396    138
   3354.03   8.393    100
   3349.00   8.380    116
   3347.93   8.378    132
   3347.47   8.377    149
   3346.25   8.373     97
   3074.80   7.694    123
   3074.34   7.693    127
   3066.56   7.674    232
   3058.78   7.654    108
   3058.32   7.653    110
   1792.14   4.485    142
   1784.97   4.467    461
   1777.80   4.449    480
   1770.63   4.431    159
    585.78   1.466    475
    578.61   1.448   1000
    571.44   1.430    484