2-氯-4-氟苯甲酸(2252-51-9)質(zhì)譜(MS)

產(chǎn)品名稱:2-氯-4-氟苯甲酸

CAS:2252-51-9

分子式:C7H4ClFO2

分子量: 174.56

InChI:InChI=1S/C7H4ClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)

InChIKey: GRPWQLDSGNZEQE-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(F)C=C1Cl

Mass

MS-IW-5654          
2-chloro-4-fluorobenzoic acid
C7H4ClFO2           (Mass of molecular ion:    174)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      37.0       1.0
      45.0       1.2
      50.0       3.2
      57.0       1.6
      61.0       1.2
      62.0       1.0
      63.0       1.8
      64.5       1.1
      68.0       2.6
      69.0       1.3
      73.0       4.0
      74.0       4.9
      75.0       2.8
      78.5       2.4
      82.0       1.4
      83.0       2.0
      92.0       1.1
      93.0       5.5
      94.0       9.7
      95.0       4.0
     109.0       3.9
     111.0       1.5
     129.0      26.2
     130.0       2.4
     131.0       8.7
     146.0       1.0
     157.0     100.0
     158.0       7.6
     159.0      32.8
     160.0       2.5
     174.0      68.9
     175.0       5.3
     176.0      22.0
     177.0       1.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₄ Cl F O₂	0.043 g : 0.5 ml DMSO-d₆
2-chloro-4-fluorobenzoic acid

    Assign.     Shift(ppm)

      A             7.934
      B             7.535
      C             7.323

     Hz     ppm     Int.

   3178.96   7.955    790
   3172.61   7.939    848
   3170.17   7.933    897
   3163.82   7.917    852
   3017.58   7.551    960
   3015.14   7.545    964
   3008.54   7.528    959
   3006.10   7.522   1000
   2936.52   7.348    590
   2933.84   7.342    549
   2928.22   7.327    754
   2927.73   7.326    760
   2925.78   7.321    677
   2925.29   7.320    682
   2919.68   7.306    537
   2916.99   7.299    532

in DMSO-d6