3-Phenoxybenzoic acid(3739-38-6) MS
Product Name3-Phenoxybenzoic acid
CAS3739-38-6
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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MassMS-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
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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
KBr disc
nujol mull
