3-Iodobenzoic acid(618-51-9) IR1

Product Name3-Iodobenzoic acid

CAS 618-51-9

Molecular FormulaC7H5IO2

Molecular Weight248.02

InChIInChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

InChIKey KVBWBCRPWVKFQT-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=CC(I)=C1

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Mass

MS-NW-0204          
m-iodobenzoic acid
C7H5IO2             (Mass of molecular ion:    248)

   Source Temperature: 190 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      37.0       1.7
      38.0       2.2
      39.0       6.2
      45.0       1.9
      49.0       1.7
      50.0      18.2
      51.0       6.1
      53.0       1.6
      63.0       1.4
      64.0       1.4
      65.0      30.0
      66.0       1.7
      73.0       2.2
      74.0      10.6
      75.0      10.6
      76.0      19.5
      77.0       2.5
      92.0       1.9
      93.0       3.2
     103.0       2.3
     104.0       1.5
     115.5       1.5
     121.0      26.7
     122.0       2.2
     127.0       4.8
     203.0       8.3
     231.0      11.5
     232.0       1.0
     248.0     100.0
     249.0       7.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ I O₂	0.039 g : 0.5 ml DMSO-d₆
m-iodobenzoic acid

    Assign.     Shift(ppm)

      A            13.3
      B             8.255
      C     *1      8.000
      D     *1      7.967
      E             7.333

     Hz     ppm     Int.

   5321.80  13.317     41
   3301.21   8.261    598
   3299.50   8.256   1000
   3297.79   8.252    577
   3202.70   8.014    342
   3201.63   8.012    447
   3200.13   8.008    355
   3194.79   7.994    373
   3193.72   7.992    477
   3192.23   7.988    394
   3189.45   7.981    380
   3188.17   7.978    498
   3187.10   7.975    327
   3181.76   7.962    391
   3180.47   7.959    531
   3179.41   7.956    318
   2941.79   7.361     32
   2938.37   7.353    495
   2930.46   7.333    934
   2926.83   7.324     36
   2926.40   7.323     34
   2925.98   7.322     34
   2922.77   7.314    437

KBr disc