2,5-二氟苯甲酸(2991-28-8)紅外圖譜(IR2)

產(chǎn)品名稱:2,5-二氟苯甲酸

CAS:2991-28-8

分子式:C7H4F2O2

分子量: 158.1

InChI:InChI=1S/C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

InChIKey: LBQMIAVIGLLBGW-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC(F)=CC=C1F

Mass

MS-IW-0005          
2,5-difluorobenzoic acid
C7H4F2O2            (Mass of molecular ion:    158)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      18.0       2.9
      28.0       1.0
      31.0       2.1
      37.0       1.3
      45.0       3.0
      50.0       3.6
      56.0       1.5
      57.0       3.3
      61.0       2.4
      62.0       4.2
      63.0      21.7
      64.0       1.5
      68.0       3.3
      69.0       1.9
      70.5       3.3
      74.0       2.8
      75.0       1.8
      81.0       3.0
      82.0       2.5
      83.0       1.0
      87.0       1.1
      88.0       2.5
      92.0       1.4
      93.0       3.3
      94.0       7.7
     101.0       1.0
     110.0       2.8
     112.0       3.0
     113.0      46.6
     114.0       6.6
     130.0       1.5
     138.0       3.3
     139.0       1.0
     141.0     100.0
     142.0       7.8
     158.0      88.4
     159.0       6.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₄ F₂ O₂	0.033 g : 0.5 ml CDCl₃
2,5-difluorobenzoic acid

    Assign.     Shift(ppm)

      A            11.6
      B             7.719
      C             7.296
      D             7.171

     Hz     ppm     Int.

   4641.80  11.615     69
   3099.54   7.756     30
   3093.87   7.742    558
   3090.57   7.734    634
   3088.37   7.728    640
   3085.26   7.720   1000
   3082.14   7.713    646
   3079.94   7.707    619
   3076.65   7.699    576
   3070.97   7.685     31
   3070.60   7.684     30
   2929.38   7.330    317
   2925.90   7.322    522
   2922.24   7.312    596
   2920.22   7.307    534
   2918.57   7.303    623
   2916.74   7.299    769
   2915.28   7.295    458
   2913.08   7.290    746
   2909.60   7.281    699
   2906.12   7.272    416
   2904.47   7.268    549
   2900.08   7.257     30
   2882.31   7.213     35
   2881.39   7.210     39
   2877.00   7.199    631
   2872.78   7.189    660
   2867.29   7.175    844
   2863.08   7.164    840
   2858.13   7.152    480
   2853.92   7.142    454

in CDCl3