Product Name3-Fluorocinnamic acid
CAS20595-30-6
Molecular FormulaC9H7FO2
Molecular Weight166.15
InChIInChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKey RTSIUKMGSDOSTI-SNAWJCMRSA-N
SmilesC(O)(=O)/C=C/C1=CC=CC(F)=C1
Mass
MS-NW-9396 trans-3-fluorocinnamic acid C9H7FO2 (Mass of molecular ion: 166)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.5 27.0 1.0 28.0 1.8 31.0 1.0 38.0 1.0 39.0 2.6 45.0 3.2 50.0 6.7 50.5 2.6 51.0 7.6 55.0 1.8 57.0 2.9 59.0 1.2 60.0 6.9 60.5 4.4 61.0 1.6 62.0 2.0 63.0 3.7 68.0 2.2 69.0 5.3 70.0 4.0 71.0 1.9 73.0 2.1 74.0 6.3 74.5 2.4 75.0 20.9 76.0 2.2 77.0 1.1 81.0 2.1 83.0 4.8 92.0 1.0 93.0 1.7 94.0 5.5 95.0 10.4 96.0 5.1 97.0 3.4 98.0 1.5 99.0 2.3 100.0 2.1 101.0 46.3 102.0 4.7 107.0 1.0 109.0 21.0 110.0 3.6 112.0 1.5 118.0 3.4 119.0 1.4 120.0 21.6 121.0 38.8 122.0 4.0 123.0 2.1 124.0 1.1 125.0 2.6 137.0 4.7 138.0 9.9 147.0 5.7 148.0 5.0 149.0 35.1 150.0 3.5 165.0 77.8 166.0 100.0 167.0 10.2
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C9 H7 F O2 | 0.031 g : 0.5 ml DMSO-d6 |
trans-3-fluorocinnamic acid |
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Assign. Shift(ppm) |
Hz ppm Int.
5016.02 12.552 190 3052.90 7.639 881 3049.49 7.631 349 3040.51 7.608 373 3036.88 7.599 751 3019.78 7.557 387 3012.09 7.537 630 2996.71 7.499 264 2990.72 7.484 287 2988.59 7.479 437 2982.60 7.464 416 2980.89 7.459 283 2977.05 7.450 36 2974.70 7.444 203 2910.38 7.283 217 2908.67 7.279 194 2907.81 7.276 205 2901.62 7.261 357 2899.69 7.256 347 2893.28 7.240 187 2891.57 7.236 163 2890.93 7.234 167 2661.44 6.660 1000 2645.41 6.620 918
in DMSO-d6
KBr disc
nujol mull
3-Fluorocinnamic acid(20595-30-6) Raman Atlas of Related Products
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