3-Fluorophthalic acid(1583-67-1) IR2

Product Name3-Fluorophthalic acid

CAS 1583-67-1

Molecular FormulaC8H5FO4

Molecular Weight184.12

InChIInChI=1S/C8H5FO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey BBCQSMSCEJBIRD-UHFFFAOYSA-N

SmilesC1(C(O)=O)=CC=CC(F)=C1C(O)=O

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3-Fluorophthalic acid(1583-67-1) IR2
Mass

MS-IW-8127          
3-fluorophthalic acid
C8H5FO4             (Mass of molecular ion:    184)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       5.6
      18.0      28.8
      28.0       4.0
      31.0       3.1
      37.0       6.2
      38.0       1.5
      44.0       2.5
      45.0       1.2
      47.0      12.0
      49.0       2.0
      50.0      13.7
      51.0      11.3
      55.0       1.1
      56.0       1.7
      57.0       3.1
      61.0      12.0
      62.0       3.1
      63.0       3.2
      68.0      17.6
      69.0       1.7
      73.0       2.6
      74.0      10.8
      75.0       8.6
      76.0       1.0
      83.0       5.6
      92.0       3.8
      93.0       6.5
      94.0     100.0
      95.0      11.7
      96.0       1.0
     111.0       2.4
     122.0      95.6
     123.0      25.0
     124.0       1.9
     139.0       3.6
     140.0      16.1
     141.0       1.3
     166.0      76.0
     167.0      13.4
     168.0       1.3
     184.0       9.0

400 MHz in DMSO-d6

3-Fluorophthalic acid(1583-67-1) IR2

¹H NMR	399.65 MHz
C₈ H₅ F O₄	0.039 g : 0.5 ml DMSO-d₆
3-fluorophthalic acid

    Assign.     Shift(ppm)

      A            13.5
      B             7.758
      C             7.59
      D             7.56

     Hz     ppm     Int.

   5410.91  13.540     78
   3105.68   7.772    705
   3104.19   7.768    702
   3098.42   7.753   1000
   3096.92   7.750    950
   3047.35   7.626    243
   3044.57   7.619     44
   3041.58   7.611    308
   3039.01   7.605    567
   3033.25   7.590    614
   3031.75   7.587    635
   3029.40   7.581    633
   3027.69   7.576    713
   3025.98   7.572    572
   3020.00   7.557    675
   3018.71   7.554    722
   3014.66   7.544     63
   3014.23   7.543     63
   3011.66   7.536    262
   3010.38   7.533    232
   3006.96   7.524     31

in DMSO-d6