100-00-5

4-硝基氯苯(100-00-5)ESR图谱

产品名称:4-硝基氯苯

CAS:100-00-5

分子式:C6H4ClNO2

分子量: 157.55

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

InChIKey: CZGCEKJOLUNIFY-UHFFFAOYSA-N

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

Mass

MS-NW-1367          
p-chloronitrobenzene
C6H4ClNO2           (Mass of molecular ion:    157)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0       1.1
      27.0       1.2
      28.0       3.4
      30.0      23.8
      36.0       1.1
      37.0       6.3
      38.0       6.1
      39.0       3.5
      49.0       3.7
      50.0      38.6
      51.0      14.9
      60.0       1.0
      61.0       4.4
      62.0       2.8
      63.0       5.5
      64.0       1.8
      73.0      10.0
      74.0      22.8
      75.0     100.0
      76.0      15.5
      84.0       2.4
      85.0       9.4
      86.0       1.3
      87.0       3.1
      99.0      33.8
     100.0       2.0
     101.0      11.3
     110.0       1.6
     111.0      98.3
     112.0       7.2
     113.0      31.2
     114.0       2.2
     127.0      41.6
     128.0       2.9
     129.0      13.5
     141.0       3.0
     157.0      87.5
     158.0       6.1
     159.0      28.2
     160.0       2.0

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ Cl N O₂	0.047 g : 0.5 ml CDCl₃
p-chloronitrobenzene

    Assign.     Shift(ppm)

      A             8.180
      B             7.528

     Hz     ppm     Int.

    741.94   8.285     26
    740.25   8.266     91
    737.44   8.235    674
    735.25   8.210    239
    733.63   8.192     62
    730.50   8.157    294
    728.25   8.132    906
    725.50   8.101    136
    723.75   8.082     41
    723.19   8.075     38
    722.19   8.064     28
    680.44   7.598    144
    677.69   7.567   1000
    675.44   7.542    295
    673.13   7.516     64
    672.19   7.506     71
    670.69   7.489    272
    668.50   7.465    742
    665.69   7.433     95
    664.00   7.415     32

¹H NMR	300 MHz
C₆ H₄ Cl N O₂	8 mol% in acetone
p-chloronitrobenzene

    Parameter     ppm  Hz

      D(A)         8.29
      D(B)         7.71
       J(A,A')         2.8
       J(A,B)          8.7
       J(A,B')         0.3
       J(A',B)         0.3
       J(A',B')        8.7
       J(B,B')         2.5
     
     DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

     Hz     ppm     Int.

   2494.72   8.316     92
   2491.57   8.305    896
   2489.45   8.298    301
   2484.79   8.283    318
   2482.66   8.276   1000
   2479.52   8.265    108
   2320.49   7.735    108
   2317.35   7.724   1000
   2315.21   7.717    317
   2310.56   7.702    301
   2308.44   7.695    899
   2305.28   7.684     92

in CDCl3