80866-80-4

2-氯-5-硝基苄醇(80866-80-4)质谱(MS)

产品名称:2-氯-5-硝基苄醇

CAS:80866-80-4

分子式:C7H6ClNO3

分子量: 187.58

InChI:InChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2

InChIKey: NNLQYDLTFRXAKD-UHFFFAOYSA-N

Smiles:C1(CO)=CC([N+]([O-])=O)=CC=C1Cl

Mass

MS-NW-7257          
2-chloro-5-nitrobenzyl alcohol
C7H6ClNO3           (Mass of molecular ion:    187)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      17.0       1.4
      18.0       5.4
      26.0       1.5
      27.0       6.6
      28.0       5.7
      29.0      12.7
      30.0       9.8
      31.0      19.7
      36.0       1.8
      37.0       6.0
      38.0       8.2
      39.0      17.3
      40.0       1.7
      43.0       1.9
      46.0       1.8
      49.0       3.1
      50.0      30.7
      51.0      61.2
      52.0       9.9
      53.0       3.9
      55.0       3.1
      60.0       1.2
      61.0       6.7
      62.0      10.7
      63.0      21.0
      64.0       3.7
      65.0      14.4
      66.0       3.7
      72.0       1.4
      73.0      11.6
      74.0      24.8
      75.0      57.5
      76.0      16.9
      77.0     100.0
      78.0      30.2
      79.0       2.4
      84.0       3.7
      85.0       5.6
      86.0       4.2
      87.0       5.9
      88.0       1.9
      89.0      10.9
      90.0       2.3
      92.0       2.0
      93.0       2.2
      94.0      11.1
      95.0       1.0
      97.0       2.8
      98.0       1.2
      99.0       4.0
     100.0       1.6
     101.0       1.6
     103.0       1.5
     104.0       4.5
     105.0      17.8
     106.0       9.1
     107.0       1.7
     109.0       1.5
     110.0       8.2
     111.0      45.5
     112.0      22.0
     113.0      17.9
     114.0       6.9
     115.0       2.1
     121.0       2.6
     122.0       5.5
     123.0      65.6
     124.0      34.3
     125.0      24.0
     126.0       5.1
     127.0       1.3
     128.0       3.2
     129.0       1.5
     130.0       1.1
     138.0       3.1
     139.0      19.5
     140.0      24.6
     141.0      58.6
     142.0      18.8
     143.0      19.4
     144.0       3.8
     150.0       5.6
     151.0       1.6
     152.0      47.0
     153.0       4.4
     155.0       3.1
     157.0       2.1
     158.0      18.2
     159.0       1.9
     160.0       6.2
     169.0       2.7
     170.0      15.7
     171.0       4.8
     172.0       5.4
     173.0       1.4
     184.0       3.8
     185.0       2.9
     186.0      12.3
     187.0      87.1
     188.0      11.2
     189.0      28.7
     190.0       2.8

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₆ Cl N O₃	0.039 g : 0.5 ml CDCl₃
2-chloro-5-nitrobenzyl alcohol

    Assign.     Shift(ppm)

      A             8.422
      B             8.076
      C             7.508
      D             4.853
      E             2.53
     
     J(A,B)=2.8HZ
     J(B,C)=8.7HZ

     Hz     ppm     Int.

    755.81   8.440    284
    755.50   8.436    279
    753.06   8.409    326
    729.13   8.142    195
    726.38   8.111    158
    722.81   8.071     41
    720.44   8.045    259
    717.63   8.013    216
    676.13   7.550    521
    667.44   7.453    381
    434.69   4.854   1000
    226.56   2.530    187

¹H NMR	399.65 MHz
C₇ H₆ Cl N O₃	0.033 g : 0.5 ml CDCl₃
2-chloro-5-nitrobenzyl alcohol

    Assign.     Shift(ppm)

      A             8.436
      B             8.088
      C             7.514
      D             4.861
      E             2.52

     Hz     ppm     Int.

   3373.54   8.442    393
   3372.68   8.440    615
   3372.07   8.438    401
   3370.24   8.433    637
   3238.89   8.105    267
   3238.28   8.103    449
   3237.67   8.102    257
   3236.08   8.098    269
   3235.47   8.096    430
   3234.86   8.095    241
   3232.79   8.090     31
   3232.18   8.088     30
   3230.22   8.083    289
   3229.61   8.082    476
   3229.00   8.080    276
   3227.42   8.076    294
   3226.81   8.075    469
   3226.20   8.073    260
   3007.45   7.526   1000
   2998.78   7.504    941
   1943.97   4.865    626
   1941.77   4.859    652
   1006.84   2.520    257

in CDCl3