4-METHYL-3-NITROBENZYL ALCOHOL(40870-59-5) ¹³C NMR

Product Name4-METHYL-3-NITROBENZYL ALCOHOL

CAS 40870-59-5

Molecular FormulaC8H9NO3

Molecular Weight167.16

InChIInChI=1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,10H,5H2,1H3

InChIKey URCWIFSXDARYLY-UHFFFAOYSA-N

SmilesC1(CO)=CC=C(C)C([N+]([O-])=O)=C1

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Mass

MS-NW-6633          
4-methyl-3-nitrobenzyl alcohol
C8H9NO3             (Mass of molecular ion:    167)

   Source Temperature: 270 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       2.5
      27.0       6.3
      28.0       4.1
      29.0       3.9
      30.0       3.0
      31.0       6.8
      37.0       1.0
      38.0       2.6
      39.0      18.2
      40.0       2.5
      41.0      10.7
      43.0       3.0
      50.0       5.6
      51.0      13.8
      52.0       4.3
      53.0       9.0
      54.0       1.0
      55.0       4.9
      61.0       1.4
      62.0       4.0
      63.0      11.5
      64.0       3.6
      65.0      25.1
      66.0       5.1
      67.0       9.8
      68.0       1.0
      74.0       2.1
      75.0       2.2
      76.0       1.8
      77.0      47.4
      78.0      11.4
      79.0       4.8
      80.0       1.3
      81.0       2.5
      89.0       7.5
      90.0       3.9
      91.0      45.6
      92.0      14.7
      93.0       5.7
      94.0       5.1
      95.0      10.8
     102.0       2.1
     103.0      19.5
     104.0       7.5
     105.0       4.3
     106.0       2.1
     107.0       2.3
     108.0       1.2
     119.0       5.5
     120.0      14.2
     121.0       4.7
     122.0       2.2
     132.0      27.5
     133.0       3.4
     148.0       1.3
     150.0     100.0
     151.0       9.9
     152.0       4.0
     166.0       1.9
     167.0      21.5
     168.0       2.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₉ N O₃	0.043 g : 0.5 ml CDCl₃
4-methyl-3-nitrobenzyl alcohol

    Assign.     Shift(ppm)

      A             7.926
      B             7.455
      C             7.312
      D             4.711
      E             2.562
      F             2.48
     
     J(B,C)=7.9HZ

     Hz     ppm     Int.

    709.38   7.921    178
    674.50   7.532     57
    673.50   7.521     45
    672.75   7.512     52
    666.56   7.443    143
    664.94   7.425    144
    657.00   7.336    227
    649.13   7.248     83
    422.00   4.712    569
    229.50   2.563   1000
    224.31   2.505     29
    222.06   2.480    537

in CDCl3