89-59-8

4-氯-2-硝基甲苯(89-59-8)核磁图(¹³CNMR)

产品名称:4-氯-2-硝基甲苯

CAS:89-59-8

分子式:C7H6ClNO2

分子量: 171.58

InChI:InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

InChIKey: SQFLFRQWPBEDHM-UHFFFAOYSA-N

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

Mass

MS-NW-1702          
4-chloro-2-nitrotoluene
C7H6ClNO2           (Mass of molecular ion:    171)

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

      18.0       2.5
      26.0       1.9
      27.0       4.6
      28.0       4.8
      29.0       2.6
      30.0       9.5
      37.0       5.6
      38.0       8.4
      39.0      33.7
      40.0       2.7
      41.0       1.4
      43.0       3.0
      44.0       1.7
      46.0       1.6
      49.0       3.4
      50.0      14.2
      51.0      20.7
      52.0       4.1
      53.0       1.6
      60.0       1.2
      61.0       7.1
      62.0      18.3
      63.0      59.6
      64.0       9.4
      65.0       7.5
      72.0       1.3
      73.0      16.0
      74.0       6.0
      75.0      11.5
      76.0       3.0
      77.0      35.4
      78.0       8.7
      84.0       1.3
      85.0       3.5
      86.0       4.7
      87.0       5.2
      88.0       2.2
      89.0     100.0
      90.0      53.7
      91.0       8.6
      92.0       1.4
      97.0       2.3
      98.0       1.9
      99.0      46.8
     100.0       4.2
     101.0      15.1
     102.0       1.3
     106.0       1.8
     111.0       2.0
     112.0       2.6
     113.0       3.0
     114.0       1.3
     115.0       1.0
     118.0       3.0
     123.0       2.1
     124.0       7.8
     125.0      38.2
     126.0      57.3
     127.0      20.4
     128.0      18.7
     129.0       2.7
     140.0       1.0
     141.0       2.4
     154.0      88.3
     155.0       8.9
     156.0      28.0
     157.0       2.9
     171.0      32.8
     172.0       2.8
     173.0      10.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₆ Cl N O₂	0.040 g : 0.5 ml CDCl₃
4-chloro-2-nitrotoluene

    Assign.     Shift(ppm)

      A             7.954
      B             7.458
      C             7.300
      D             2.568
     
     J(A,B)=2.1HZ
     J(A,C)=0.6HZ
     J(B,C)=8.3HZ
     J(B,D)=0.3HZ
     J(C,D)=0.5HZ

     Hz     ppm     Int.

    713.69   7.969    164
    711.56   7.946    192
    675.13   7.539     75
    673.00   7.515     61
    666.88   7.447    173
    664.69   7.422    174
    656.75   7.334    162
    656.19   7.327    208
    655.63   7.321    160
    648.50   7.241     60
    648.00   7.236     79
    647.38   7.229     60
    230.00   2.569   1000

in CDCl3