3-氯-2-硝基苯甲酸(4771-47-5)Raman光譜

產品名稱:3-氯-2-硝基苯甲酸

CAS:4771-47-5

分子式:C7H4ClNO4

分子量: 201.56

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

InChIKey: VCHSXYHBMFKRBK-UHFFFAOYSA-N

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

Mass

MS-NW-7652          
3-chloro-2-nitrobenzoic acid
C7H4ClNO4           (Mass of molecular ion:    201)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       1.8
      27.0       1.5
      28.0       4.8
      29.0       1.1
      30.0      61.5
      36.0       2.2
      37.0       6.7
      38.0       6.3
      39.0      11.1
      44.0       4.9
      45.0       9.7
      46.0       2.6
      47.0       1.0
      49.0       5.8
      50.0      17.8
      51.0      16.8
      52.0       2.0
      53.0       5.7
      55.0       1.4
      60.0       1.1
      61.0       5.2
      62.0       6.6
      63.0      38.7
      64.0       8.8
      65.0       1.7
      66.0       2.1
      72.0       2.2
      73.0      30.8
      74.0      33.0
      75.0      61.9
      76.0      13.3
      77.0       2.8
      79.0       3.3
      84.0      11.5
      85.0       6.0
      86.0       4.6
      87.0       5.4
      88.0       1.4
      89.0       1.6
      90.0       2.0
      91.0      39.2
      92.0      11.1
      93.0       1.1
      97.0       1.2
      98.0       2.6
      99.0     100.0
     100.0       6.9
     101.0      31.7
     102.0       2.6
     107.0      10.3
     108.0       3.4
     109.0       2.3
     110.0      14.4
     111.0      14.2
     112.0       7.9
     113.0       5.0
     115.0      27.1
     116.0       2.1
     117.0       8.1
     119.0       9.1
     125.0       1.4
     126.0       5.5
     127.0      23.0
     128.0       3.2
     129.0       7.9
     138.0       1.1
     139.0       1.2
     140.0       2.9
     143.0      25.0
     144.0       1.7
     145.0       7.9
     153.0       3.5
     154.0       1.3
     155.0       7.7
     156.0       1.8
     157.0       9.1
     158.0       1.1
     159.0       2.1
     171.0      39.4
     172.0       3.2
     173.0      14.2
     174.0       1.1
     184.0       2.2
     185.0       2.6
     187.0       1.0
     201.0      93.4
     202.0       7.6
     203.0      31.5
     204.0       2.6

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₄ Cl N O₄	0.037 g : 0.5 ml DMSO-d₆
3-chloro-2-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            12.
      B             8.05
      C             8.03
      D             7.778

     Hz     ppm     Int.

    726.92   8.117    316
    725.21   8.098    397
    724.69   8.092    325
    722.99   8.073    398
    719.65   8.036    263
    718.03   8.018    869
    716.24   7.998   1000
    714.61   7.980    261
    711.28   7.942     49
    709.91   7.927     36
    709.40   7.921     38
    708.89   7.916     38
    708.29   7.909     34
    707.69   7.902     40
    706.92   7.894     33
    706.32   7.887     35
    705.38   7.877     40
    702.39   7.843    696
    699.57   7.812     44
    699.06   7.806     43
    697.44   7.788    115
    695.13   7.762    371
    693.93   7.749    306
    691.63   7.723     74
    690.17   7.707     33
    686.67   7.668    229

KBr disc