4-PHENOXYBENZOIC ACID(2215-77-2) ¹³C NMR

Product Name4-PHENOXYBENZOIC ACID

CAS 2215-77-2

Molecular FormulaC13H10O3

Molecular Weight214.22

InChIInChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)

InChIKey RYAQFHLUEMJOMF-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1

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Mass

MS-IW-1325          
p-phenoxybenzoic acid
C13H10O3            (Mass of molecular ion:    214)

   Source Temperature: 170 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      39.0       1.1
      50.0       1.1
      51.0       3.3
      65.0       1.6
      77.0       6.1
     115.0       2.9
     139.0       1.3
     140.0       1.0
     141.0       9.4
     142.0       2.5
     168.0       3.9
     169.0       9.9
     170.0       1.4
     186.0       4.5
     197.0      28.7
     198.0       4.2
     213.0       1.4
     214.0     100.0
     215.0      14.5
     216.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₀ O₃	0.034 g : 0.5 ml CDCl₃
p-phenoxybenzoic acid

    Assign.     Shift(ppm)

      A             8.08
      B             7.405
      C             7.212
      D             7.088
      E             7.030

     Hz     ppm     Int.

   3229.25   8.081    414
   2968.02   7.427    462
   2960.21   7.408   1000
   2952.39   7.388    659
   2889.16   7.230    349
   2881.84   7.211    561
   2874.51   7.193    266
   2836.79   7.099    928
   2828.98   7.079    872
   2821.53   7.061    197
   2813.60   7.041    656
   2805.79   7.021    635
   2790.77   6.984     62
   2790.41   6.983     59

in CDCl3