m-(Trifluoromethyl)phenylacetic acid(351-35-9) MS
Product Namem-(Trifluoromethyl)phenylacetic acid
CAS351-35-9
Molecular FormulaC9H7F3O2
Molecular Weight204.15
InChIInChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey BLXXCCIBGGBDHI-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=CC(C(F)(F)F)=C1
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MassMS-NW-6780 (alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid C9H7F3O2 (Mass of molecular ion: 204)
Source Temperature: 200 °C Sample Temperature: 190 °C Reservoir, 75 eV
38.0 1.2 39.0 3.6 45.0 3.2 50.0 1.9 51.0 2.4 57.0 1.3 62.0 2.2 63.0 4.9 64.0 1.1 65.0 1.1 69.0 1.7 75.0 1.9 77.0 1.0 83.0 2.1 87.0 1.1 88.0 1.1 89.0 4.4 90.0 1.9 91.0 25.6 92.0 2.1 99.0 1.4 107.0 1.7 108.0 1.2 109.0 14.9 110.0 1.3 113.0 1.3 114.0 1.4 119.0 6.5 127.0 1.9 137.0 1.0 138.0 1.6 139.0 2.8 140.0 4.6 157.0 1.1 158.0 3.5 159.0 100.0 160.0 22.2 161.0 1.7 185.0 8.5 186.0 2.1 204.0 39.6 205.0 4.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C9 H7 F3 O2 0.041 g : 0.5 ml DMSO-d6 (alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid 
Assign. Shift(ppm)
A 12.46 B 7.64 to 7.53 C 3.731
Hz ppm Int.1119.73 12.503 33 1119.38 12.499 33 1118.87 12.493 39 1117.76 12.481 55 1116.56 12.468 75 1116.05 12.462 77 1115.63 12.457 78 1115.11 12.451 72 1114.43 12.444 65 1112.38 12.421 34 684.19 7.640 267 683.25 7.629 243 679.06 7.583 828 678.30 7.574 804 675.13 7.539 47 336.84 3.762 38 334.19 3.732 1000
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1H NMR 399.65 MHz C9 H7 F3 O2 0.038 g : 0.5 ml DMSO-d6 (alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid Assign. Shift(ppm)
A 12.52 B 7.66 C 7.62 D 7.59 E 7.562 F 3.742
Hz ppm Int.5003.38 12.520 68 3059.43 7.656 252 3048.07 7.627 100 3047.52 7.626 98 3040.56 7.609 185 3039.10 7.605 136 3037.08 7.600 90 3035.44 7.596 70 3030.67 7.584 210 3029.39 7.581 258 3026.09 7.572 274 3022.98 7.565 25 3021.88 7.562 25 3018.95 7.554 158 3011.44 7.536 46 1502.51 3.760 23 1495.37 3.742 1000
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
