96-99-1

4-氯-3-硝基苯甲酸(96-99-1)红外图谱(IR1)

产品名称:4-氯-3-硝基苯甲酸

CAS:96-99-1

分子式:C7H4ClNO4

分子量: 201.56

InChI:InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

InChIKey: DFXQXFGFOLXAPO-UHFFFAOYSA-N

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

Mass

MS-NW-1616          
4-chloro-3-nitrobenzoic acid
C7H4ClNO4           (Mass of molecular ion:    201)

   Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.7
      18.0       7.3
      27.0       1.4
      28.0       2.0
      29.0       1.4
      30.0      60.2
      36.0       1.5
      37.0       6.4
      38.0       5.1
      39.0       6.1
      44.0       2.4
      45.0       7.5
      46.0       1.4
      49.0       3.4
      50.0      16.5
      51.0      11.6
      52.0       1.4
      53.0       5.1
      55.0       1.4
      60.0       1.1
      61.0       4.1
      62.0       4.7
      63.0      17.3
      64.0       3.1
      72.0       1.4
      73.0      24.1
      74.0      29.6
      75.0      42.9
      76.0       4.7
      79.0       1.1
      84.0       6.5
      85.0       3.7
      86.0       2.5
      87.0       3.9
      89.0       1.3
      90.0       1.3
      91.0       2.8
      92.0       2.1
      98.0       1.5
      99.0      86.8
     100.0       5.2
     101.0      28.0
     102.0       2.2
     103.0       1.7
     107.0       2.0
     108.0       1.7
     109.0       9.2
     110.0      13.8
     111.0       5.5
     112.0       4.5
     113.0       1.0
     115.0      28.2
     116.0       1.6
     117.0       9.2
     126.0       4.3
     127.0       3.1
     128.0       1.6
     129.0       1.0
     137.0       2.7
     138.0       8.6
     139.0       4.2
     140.0       2.9
     141.0       1.0
     143.0       8.7
     145.0       3.0
     154.0       1.5
     155.0      14.9
     156.0       4.0
     157.0       5.4
     158.0       1.2
     171.0      34.3
     172.0       2.9
     173.0      11.5
     184.0       5.4
     185.0       3.7
     186.0       2.2
     187.0       1.3
     201.0     100.0
     202.0       8.2
     203.0      33.6
     204.0       2.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Cl N O₄	0.038 g : 0.5 ml DMSO-d₆
4-chloro-3-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            12.4
      B             8.496
      C             8.189
      D             7.914

     Hz     ppm     Int.

   3396.48   8.499    934
   3394.53   8.494    975
   3278.32   8.203    485
   3276.37   8.199    445
   3270.02   8.183    537
   3267.82   8.177    549
   3166.99   7.925   1000
   3162.84   7.915     37
   3158.69   7.904    858
   3154.79   7.894     28

KBr disc