4-Nitrobenzeneethanol(100-27-6) IR2

Product Name4-Nitrobenzeneethanol

CAS 100-27-6

Molecular FormulaC8H9NO3

Molecular Weight167.16

InChIInChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2

InChIKey IKMXRUOZUUKSON-UHFFFAOYSA-N

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

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Mass

MS-IW-0702          
4-nitrophenethyl alcohol
C8H9NO3             (Mass of molecular ion:    167)

   Source Temperature: 130 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.5
      28.0       1.4
      30.0       4.4
      31.0      13.0
      39.0       3.3
      41.0       1.0
      50.0       1.5
      51.0       3.4
      52.0       1.0
      63.0       3.5
      64.0       1.4
      65.0       6.3
      77.0      11.7
      78.0       6.2
      79.0       2.1
      89.0      10.3
      90.0      27.0
      91.0      21.0
      92.0       2.1
     102.0       1.1
     103.0       2.1
     106.0       4.5
     107.0      13.3
     108.0       1.1
     120.0      11.9
     121.0       3.2
     136.0       2.4
     137.0     100.0
     138.0       8.2
     151.0       1.0
     167.0      39.9
     168.0       4.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₉ N O₃	0.038 g : 0.5 ml CDCl₃
4-nitrophenethyl alcohol

    Assign.     Shift(ppm)

      A             8.144
      B             7.406
      C             3.914
      D             2.972
      E             2.00

     Hz     ppm     Int.

   3261.84   8.162    134
   3259.40   8.156    971
   3257.45   8.151    312
   3252.69   8.139    340
   3250.73   8.134   1000
   3248.29   8.128    140
   2966.67   7.424    130
   2964.23   7.418    872
   2962.28   7.413    271
   2957.40   7.400    290
   2955.44   7.396    789
   2953.00   7.389    111
   1573.24   3.937    150
   1566.89   3.921    338
   1562.01   3.909    347
   1555.79   3.893    167
   1194.09   2.988    516
   1187.62   2.972    971
   1181.15   2.956    488
    798.10   1.997    115
    793.33   1.986    296
    788.57   1.974    118

in CDCl3