4-Chloroacetophenone
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01325 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 | |
| Note 1 | 16,17?14,15 | |
| Note 2 | Cl isotope shifts? |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-chloroacetophenone | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 11 | 12 | 13 | 16 | 14 | 15 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.589 | -14.9 | -14.9 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.589 | -14.9 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.589 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.894 | 8.554 | 0 | 2.005 |
| 14 | 0 | 0 | 0 | 0 | 7.438 | 2.006 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 7.438 | 8.554 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.894 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.58856 | 1.0 | standard |
| 7.42901 | 0.270208 | standard |
| 7.446 | 0.281392 | standard |
| 7.88556 | 0.281197 | standard |
| 7.9026 | 0.269394 | standard |
| 2.58856 | 1.0 | standard |
| 7.30607 | 0.161245 | standard |
| 7.52172 | 0.392519 | standard |
| 7.80989 | 0.392518 | standard |
| 8.02555 | 0.161205 | standard |
| 2.58856 | 1.0 | standard |
| 7.35547 | 0.195271 | standard |
| 7.49818 | 0.35366 | standard |
| 7.83344 | 0.353661 | standard |
| 7.97606 | 0.195337 | standard |
| 2.58856 | 1.0 | standard |
| 7.37817 | 0.214772 | standard |
| 7.48484 | 0.334516 | standard |
| 7.84672 | 0.334401 | standard |
| 7.95336 | 0.214757 | standard |
| 2.58856 | 1.0 | standard |
| 7.38541 | 0.221309 | standard |
| 7.48019 | 0.328189 | standard |
| 7.85143 | 0.328316 | standard |
| 7.9461 | 0.22142 | standard |
| 2.58856 | 1.0 | standard |
| 7.39114 | 0.226655 | standard |
| 7.47631 | 0.323298 | standard |
| 7.85528 | 0.32317 | standard |
| 7.94046 | 0.226685 | standard |
| 2.58856 | 1.0 | standard |
| 7.41542 | 0.250764 | standard |
| 7.4579 | 0.300314 | standard |
| 7.87364 | 0.300138 | standard |
| 7.91614 | 0.250871 | standard |
| 2.58856 | 1.0 | standard |
| 7.42307 | 0.259805 | standard |
| 7.45136 | 0.291546 | standard |
| 7.88021 | 0.291269 | standard |
| 7.90851 | 0.260049 | standard |
| 2.58856 | 1.0 | standard |
| 7.42679 | 0.266086 | standard |
| 7.44802 | 0.285376 | standard |
| 7.88351 | 0.284831 | standard |
| 7.90477 | 0.266447 | standard |
| 2.58856 | 1.0 | standard |
| 7.42901 | 0.270217 | standard |
| 7.44595 | 0.281914 | standard |
| 7.88556 | 0.281181 | standard |
| 7.9026 | 0.269384 | standard |
| 2.58856 | 1.0 | standard |
| 7.43049 | 0.272598 | standard |
| 7.44467 | 0.278295 | standard |
| 7.88694 | 0.279245 | standard |
| 7.90112 | 0.272577 | standard |
| 2.58856 | 1.0 | standard |
| 7.43147 | 0.273978 | standard |
| 7.44369 | 0.276217 | standard |
| 7.88793 | 0.277398 | standard |
| 7.90004 | 0.275014 | standard |
| 2.58856 | 1.0 | standard |
| 7.43197 | 0.274661 | standard |
| 7.44329 | 0.276693 | standard |
| 7.88832 | 0.276693 | standard |
| 7.89965 | 0.274661 | standard |
| 2.58856 | 1.0 | standard |
| 7.43226 | 0.274631 | standard |
| 7.4429 | 0.275847 | standard |
| 7.88872 | 0.277224 | standard |
| 7.89925 | 0.276011 | standard |
| 2.58856 | 1.0 | standard |
| 7.43285 | 0.274475 | standard |
| 7.4423 | 0.276833 | standard |
| 7.88921 | 0.275564 | standard |
| 7.89866 | 0.275761 | standard |
| 2.58856 | 1.0 | standard |
| 7.43315 | 0.274939 | standard |
| 7.44211 | 0.275074 | standard |
| 7.88951 | 0.276619 | standard |
| 7.89847 | 0.274908 | standard |
| 2.58856 | 1.0 | standard |
| 7.43334 | 0.275293 | standard |
| 7.44191 | 0.275427 | standard |
| 7.8897 | 0.275264 | standard |
| 7.89817 | 0.276835 | standard |
| 2.58856 | 1.0 | standard |
| 7.43374 | 0.274538 | standard |
| 7.44152 | 0.274346 | standard |
| 7.8901 | 0.276171 | standard |
| 7.89777 | 0.275841 | standard |
| 2.58856 | 1.0 | standard |
| 7.43433 | 0.27383 | standard |
| 7.44093 | 0.275828 | standard |
| 7.89069 | 0.275952 | standard |
| 7.89718 | 0.275933 | standard |