618-58-6

3,5-Dibromobenzoic acid(618-58-6) IR2

Product Name3,5-Dibromobenzoic acid

CAS 618-58-6

Molecular FormulaC7H4Br2O2

Molecular Weight279.91

InChIInChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

InChIKey SFTFNJZWZHASAQ-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC(Br)=CC(Br)=C1

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3,5-Dibromobenzoic acid(618-58-6) IR2
Mass

MS-IW-7695          
3,5-dibromobenzoic acid
C7H4Br2O2           (Mass of molecular ion:    278)

   Source Temperature: 150 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.2
      37.0       2.0
      38.0       1.3
      45.0       1.3
      49.0       1.0
      50.0       5.3
      53.0       1.1
      63.0       2.7
      64.0       2.0
      73.0       3.9
      74.0       9.5
      75.0      10.4
      76.0       3.3
      77.0       2.8
      78.0       2.6
      92.0       1.8
      99.5       3.3
     100.5       2.9
     117.0       1.0
     117.5       1.3
     130.5       1.0
     131.5       2.1
     140.0       1.0
     143.0       3.5
     145.0       3.2
     153.0       2.4
     154.0       3.5
     155.0       4.5
     156.0       3.2
     157.0       1.7
     199.0       1.7
     201.0       1.5
     233.0       6.7
     234.0       1.1
     235.0       9.6
     236.0       1.6
     237.0       6.2
     261.0      14.1
     262.0       2.5
     263.0      29.9
     264.0       3.5
     265.0      14.3
     266.0       1.9
     278.0      50.5
     279.0       5.7
     280.0     100.0
     281.0       8.2
     282.0      49.3
     283.0       4.4

400 MHz in DMSO-d6

3,5-Dibromobenzoic acid(618-58-6) IR2

¹H NMR	399.65 MHz
C₇ H₄ Br₂ O₂	0.040 g : 0.5 ml DMSO-d₆
3,5-dibromobenzoic acid

    Assign.     Shift(ppm)

      A            13.7
      B             8.109
      C             8.026

     Hz     ppm     Int.

   5465.82  13.677     69
   3243.08   8.115    250
   3241.16   8.110    504
   3239.45   8.106    298
   3208.68   8.029    948
   3206.97   8.025   1000

in DMSO-d6