3739-38-6

3-Phenoxybenzoic acid(3739-38-6) ¹³C NMR

Product Name3-Phenoxybenzoic acid

CAS 3739-38-6

Molecular FormulaC13H10O3

Molecular Weight214.22

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

InChIKey NXTDJHZGHOFSQG-UHFFFAOYSA-N

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

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3-Phenoxybenzoic acid(3739-38-6) <sup>13</sup>C NMR
Mass

MS-IW-0729          
m-phehoxybenzoic acid
C13H10O3            (Mass of molecular ion:    214)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       4.2
      39.0       2.3
      50.0       2.3
      51.0       7.9
      63.0       1.6
      64.0       1.2
      65.0       3.6
      70.0       1.4
      75.0       1.2
      76.0       1.7
      77.0      13.6
      78.0       1.1
      84.0       1.6
      92.0       1.8
      94.0       2.1
      98.0       2.9
     115.0       4.3
     139.0       2.9
     140.0       2.2
     141.0      12.9
     142.0       2.8
     167.0       1.5
     168.0      18.9
     169.0      28.3
     170.0       3.9
     195.0       8.8
     196.0      28.8
     197.0       8.4
     198.0       1.0
     213.0       4.1
     214.0     100.0
     215.0      14.5
     216.0       1.5

400 MHz in DMSO-d6

3-Phenoxybenzoic acid(3739-38-6) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₁₃ H₁₀ O₃	0.033 g : 0.5 ml DMSO-d₆
m-phehoxybenzoic acid

    Assign.     Shift(ppm)

      A            13.2
      B             7.727
      C             7.531
      D             7.46
      E             7.45
      F             7.309
      G             7.217
      J             7.092

     Hz     ppm     Int.

   5260.05  13.162     74
   3094.36   7.743    290
   3093.29   7.740    414
   3091.79   7.737    314
   3086.67   7.724    376
   3085.60   7.721    480
   3085.17   7.720    480
   3084.10   7.718    370
   3018.07   7.552    417
   3010.17   7.533    741
   3005.68   7.521     37
   3002.26   7.513    433
   2986.66   7.474     91
   2984.31   7.468    633
   2983.24   7.465    615
   2981.75   7.461    591
   2980.47   7.458    617
   2978.97   7.454    608
   2976.83   7.449    907
   2975.76   7.446    857
   2973.41   7.441    164
   2970.21   7.433    291
   2968.29   7.428    796
   2965.94   7.422    123
   2926.83   7.324    351
   2925.76   7.321    381
   2924.27   7.318    330
   2923.20   7.315    342
   2918.71   7.304    311
   2917.64   7.301    313
   2915.93   7.297    293
   2915.08   7.295    276
   2892.00   7.237    198
   2890.93   7.234    369
   2889.86   7.231    225
   2886.87   7.224     33
   2883.45   7.215    591
   2877.26   7.200    154
   2876.19   7.197    266
   2875.12   7.195    156
   2841.36   7.110    139
   2840.72   7.109    164
   2839.43   7.105    818
   2838.37   7.103   1000
   2836.23   7.097    279
   2832.60   7.088    284
   2831.74   7.086    487
   2830.67   7.083    902
   2829.60   7.081    744
   2827.04   7.074    114

in DMSO-d6