121-73-3

3-硝基氯苯(121-73-3)質(zhì)譜(MS)

產(chǎn)品名稱:3-硝基氯苯

CAS:121-73-3

分子式:C6H4ClNO2

分子量: 157.55

InChI:InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChIKey: KMAQZIILEGKYQZ-UHFFFAOYSA-N

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

Mass

MS-NW-8777          
m-chloronitrobenzene
C6H4ClNO2           (Mass of molecular ion:    157)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       2.0
      30.0      15.0
      37.0       2.0
      38.0       2.3
      39.0       1.6
      49.0       1.5
      50.0      15.9
      51.0       7.8
      61.0       2.3
      62.0       1.2
      63.0       2.8
      64.0       1.0
      73.0       4.4
      74.0       9.9
      75.0      61.6
      76.0       8.6
      84.0       1.5
      85.0       5.6
      87.0       1.9
      99.0      17.0
     100.0       1.0
     101.0       5.4
     111.0     100.0
     112.0       7.0
     113.0      31.9
     114.0       2.1
     127.0       6.4
     129.0       2.0
     141.0       1.6
     157.0      62.6
     158.0       4.6
     159.0      20.3
     160.0       1.5

parameter in TMS

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ Cl N O₂	10 mol% in TMS
m-chloronitrobenzene

    Parameter     ppm  Hz

      D(A)         8.076
      D(B)         7.532
      D(C)         7.368
      D(D)         7.997
       J(A,B)          2.09
       J(A,C)          0.40
       J(A,D)          2.06
       J(B,C)          8.04
       J(B,D)          0.99
       J(C,D)          8.26
     
     CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)

     Hz     ppm     Int.

   2424.82   8.083    486
   2422.82   8.076   1000
   2420.87   8.070    585
   2404.78   8.016    389
   2403.75   8.012    423
   2402.75   8.009    359
   2401.71   8.006    326
   2396.58   7.989    414
   2395.56   7.985    451
   2394.55   7.982    399
   2393.52   7.978    364
   2265.48   7.552    315
   2264.46   7.548    347
   2263.43   7.545    333
   2262.39   7.541    313
   2257.45   7.525    444
   2256.41   7.521    467
   2255.39   7.518    473
   2254.36   7.515    421
   2218.10   7.394    590
   2209.97   7.367    949
   2201.90   7.340    393

¹H NMR	300 MHz
C₆ H₄ Cl N O₂	15 wt% in CDCl₃
m-chloronitrobenzene

    Parameter     ppm  Hz

      D(A)         8.232
      D(B)         7.674
      D(C)         7.496
      D(D)         8.128
       J(A,B)          2.02
       J(A,C)          0.40
       J(A,D)          2.14
       J(B,C)          8.04
       J(B,D)          0.99
       J(C,D)          8.29
     
     BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)

     Hz     ppm     Int.

   2471.63   8.239    494
   2469.63   8.232   1000
   2467.66   8.226    567
   2444.15   8.147    376
   2443.13   8.144    406
   2442.03   8.140    355
   2441.00   8.137    330
   2435.91   8.120    404
   2434.90   8.116    436
   2433.80   8.113    392
   2432.77   8.109    364
   2308.02   7.693    317
   2307.00   7.690    352
   2306.03   7.687    341
   2305.01   7.683    316
   2299.98   7.667    436
   2298.96   7.663    464
   2298.00   7.660    468
   2296.98   7.657    414
   2256.55   7.522    580
   2248.41   7.495    940
   2240.30   7.468    396

¹H NMR	89.56 MHz
C₆ H₄ Cl N O₂	0.043 g : 0.5 ml CDCl₃
m-chloronitrobenzene

    Assign.     Shift(ppm)

      A             8.215
      B             8.13
      C             7.678
      D             7.530

     Hz     ppm     Int.

    738.63   8.248    289
    737.94   8.240    358
    736.44   8.223    844
    736.00   8.218    799
    734.44   8.201    919
    734.06   8.197   1000
    732.56   8.180    653
    731.94   8.173    287
    730.31   8.155    211
    726.38   8.111    487
    724.94   8.095    633
    724.31   8.088    413
    722.75   8.071    402
    695.13   7.762    226
    693.63   7.745    370
    691.69   7.724    316
    687.13   7.673    761
    685.63   7.656    865
    685.25   7.652    859
    683.69   7.634    636
    680.13   7.595    872
    679.44   7.587    811
    672.38   7.508    724
    671.81   7.502    721
    664.44   7.419    275
    663.81   7.412    253

in CDCl3