鄰氯硝基苯(88-73-3)核磁圖(¹HNMR)

產(chǎn)品名稱:鄰氯硝基苯

CAS:88-73-3

分子式:C6H4ClNO2

分子量: 157.55

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

InChIKey: BFCFYVKQTRLZHA-UHFFFAOYSA-N

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

Mass

MS-NW-1988          
o-chloronitrobenzene
C6H4ClNO2           (Mass of molecular ion:    157)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0       1.2
      27.0       1.7
      28.0       2.0
      30.0      32.6
      36.0       1.1
      37.0       5.7
      38.0       5.4
      39.0       5.5
      46.0       1.4
      49.0       4.0
      50.0      32.9
      51.0      15.3
      52.0       1.1
      61.0       4.1
      62.0       2.4
      63.0       6.2
      64.0       2.2
      72.0       1.4
      73.0      10.8
      74.0      17.1
      75.0     100.0
      76.0      14.9
      84.0       4.0
      85.0      11.3
      86.0       1.9
      87.0       4.0
      99.0      56.7
     100.0       3.2
     101.0      18.4
     102.0       1.1
     110.0       1.5
     111.0      92.7
     112.0       6.6
     113.0      30.2
     114.0       2.0
     127.0      32.1
     128.0       2.1
     129.0      10.5
     141.0       2.6
     157.0      88.5
     158.0       6.3
     159.0      28.9
     160.0       2.0

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ Cl N O₂	10 wt% in CCl₄
o-chloronitrobenzene

    Parameter     ppm  Hz

      D(A)         7.520
      D(B)         7.502
      D(C)         7.406
      D(D)         7.807
       J(A,B)          8.11
       J(A,C)          1.34
       J(A,D)          0.34
       J(B,C)          7.40
       J(B,D)          1.54
       J(C,D)          8.15
     
     CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211

     Hz     ppm     Int.

   2347.22   7.824    317
   2346.26   7.821    451
   2345.27   7.818    323
   2338.75   7.796    431
   2337.75   7.792    431
   2337.32   7.791    411
   2263.44   7.545     30
   2260.86   7.536    116
   2256.24   7.521   1000
   2255.29   7.518    906
   2253.26   7.511    724
   2252.84   7.509    693
   2250.38   7.501    624
   2248.94   7.496    556
   2242.36   7.475    122
   2240.89   7.470    123
   2234.64   7.449     53
   2229.59   7.432    382
   2226.66   7.422    299
   2223.69   7.412    239
   2221.54   7.405    363
   2220.81   7.403    269
   2218.92   7.396    270
   2215.41   7.385    214
   2212.76   7.376    188
   2207.05   7.357     10

¹H NMR	89.56 MHz
C₆ H₄ Cl N O₂	0.054 g : 0.5 ml CDCl₃
o-chloronitrobenzene

    Assign.     Shift(ppm)

      A             7.865
      B          7.62 to 7.27

     Hz     ppm     Int.

    710.19   7.930    116
    708.81   7.915    216
    706.56   7.890    133
    702.81   7.848    240
    701.06   7.828    177
    700.06   7.817    202
    696.75   7.780     32
    681.94   7.615     52
    680.06   7.594    150
    679.44   7.587    185
    677.94   7.570    677
    675.19   7.539    595
    674.31   7.530   1000
    672.56   7.510    662
    671.50   7.498    543
    670.25   7.484     63
    668.13   7.461     95
    667.44   7.453    113
    666.56   7.443    176
    664.81   7.424    106
    664.19   7.417    301
    661.50   7.387     45
    660.44   7.375    163
    658.75   7.356    105
    655.00   7.314     74
    651.19   7.271     66

in CDCl3