4-(2-BROMOETHYL)BENZOIC ACID(52062-92-7) IR1

Product Name4-(2-BROMOETHYL)BENZOIC ACID

CAS 52062-92-7

Molecular FormulaC9H9BrO2

Molecular Weight229.07

InChIInChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)

InChIKey BKMRWJWLBHHGCF-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(CCBr)C=C1

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Mass

MS-KW-0081          
p-(2-bromoethyl)benzoic acid
C9H9BrO2            (Mass of molecular ion:    228)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.9
      27.0       2.4
      28.0       1.1
      39.0       3.3
      45.0       1.4
      50.0       4.4
      51.0       9.0
      52.0       1.6
      53.0       1.1
      62.0       1.0
      63.0       3.0
      65.0       3.5
      74.0       2.2
      75.0       2.2
      76.0       2.6
      77.0      15.1
      78.0       3.4
      79.0       5.6
      80.0       2.1
      82.0       2.0
      89.0       2.6
      90.0       2.2
      91.0       1.7
     102.0       2.6
     103.0      11.0
     104.0       5.5
     105.0      10.8
     106.0       1.1
     107.0      13.8
     108.0       1.1
     131.0      10.2
     132.0       1.3
     135.0     100.0
     136.0       9.2
     148.0       6.9
     149.0      39.0
     150.0       4.2
     151.0       1.0
     184.0       4.0
     185.0       1.2
     186.0       1.4
     211.0       1.2
     213.0       1.1
     228.0      39.2
     229.0       4.1
     230.0      38.6
     231.0       4.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₉ Br O₂	0.036 g : 0.5 ml DMSO-d₆
p-(2-bromoethyl)benzoic acid

    Assign.     Shift(ppm)

      A            12.9
      B             7.910
      C             7.416
      D             3.776
      E             3.215

     Hz     ppm     Int.

   3165.48   7.921    829
   3163.83   7.917    299
   3158.89   7.905    319
   3157.24   7.901    884
   2967.85   7.427    741
   2959.60   7.406    658
   1516.44   3.795    443
   1509.29   3.777   1000
   1505.63   3.768     61
   1502.33   3.760    489
   1292.06   3.233    376
   1285.10   3.216    718
   1281.07   3.206     75
   1277.95   3.198    331

in DMSO-d6