2-Chloro-4-(trifluoromethyl)aniline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.07277 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Chloro-4-(trifluoromethyl)aniline | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | |
|---|---|---|---|
| 13 | 7.439 | 8.758 | 1.615 |
| 14 | 0 | 7.004 | 0 |
| 15 | 0 | 0 | 7.678 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.9966 | 0.75478 | standard |
| 7.01117 | 0.805793 | standard |
| 7.43071 | 0.525466 | standard |
| 7.43286 | 0.52838 | standard |
| 7.44527 | 0.495637 | standard |
| 7.44742 | 0.492519 | standard |
| 7.67748 | 1.00017 | standard |
| 7.67962 | 1.00017 | standard |
| 6.86977 | 0.375396 | standard |
| 7.08629 | 0.968061 | standard |
| 7.34137 | 0.641967 | standard |
| 7.3699 | 0.694515 | standard |
| 7.59189 | 0.439894 | standard |
| 7.66441 | 1.0 | standard |
| 6.91943 | 0.500005 | standard |
| 7.06478 | 0.945973 | standard |
| 7.36771 | 0.613482 | standard |
| 7.38809 | 0.657173 | standard |
| 7.53435 | 0.389461 | standard |
| 7.66832 | 1.0 | standard |
| 7.68807 | 0.886682 | standard |
| 6.94262 | 0.565941 | standard |
| 7.05188 | 0.917978 | standard |
| 7.38309 | 0.589115 | standard |
| 7.39889 | 0.625519 | standard |
| 7.49297 | 0.360894 | standard |
| 7.50844 | 0.406688 | standard |
| 7.67063 | 1.00001 | standard |
| 7.68627 | 0.915525 | standard |
| 6.9501 | 0.587814 | standard |
| 7.04722 | 0.904858 | standard |
| 7.38863 | 0.580172 | standard |
| 7.40274 | 0.613588 | standard |
| 7.48619 | 0.376143 | standard |
| 7.49998 | 0.415301 | standard |
| 7.67148 | 1.0 | standard |
| 7.68542 | 0.925372 | standard |
| 6.95595 | 0.606347 | standard |
| 7.0434 | 0.894624 | standard |
| 7.39316 | 0.573955 | standard |
| 7.40585 | 0.604814 | standard |
| 7.48082 | 0.387893 | standard |
| 7.49343 | 0.422393 | standard |
| 7.67215 | 1.0 | standard |
| 7.68478 | 0.932974 | standard |
| 6.98103 | 0.691853 | standard |
| 7.02481 | 0.841419 | standard |
| 7.41495 | 0.541649 | standard |
| 7.42139 | 0.559943 | standard |
| 7.45867 | 0.447381 | standard |
| 7.46512 | 0.461972 | standard |
| 7.67531 | 1.00001 | standard |
| 7.68174 | 0.966432 | standard |
| 6.98896 | 0.723441 | standard |
| 7.01812 | 0.824451 | standard |
| 7.42268 | 0.532497 | standard |
| 7.42698 | 0.54604 | standard |
| 7.45179 | 0.46686 | standard |
| 7.45624 | 0.475493 | standard |
| 7.67636 | 1.00008 | standard |
| 7.68073 | 0.97753 | standard |
| 6.99283 | 0.745206 | standard |
| 7.01474 | 0.822011 | standard |
| 7.42669 | 0.538633 | standard |
| 7.42984 | 0.54138 | standard |
| 7.44846 | 0.487526 | standard |
| 7.45176 | 0.484337 | standard |
| 7.6769 | 1.00001 | standard |
| 7.6802 | 1.00001 | standard |
| 6.99511 | 0.754671 | standard |
| 7.01256 | 0.816274 | standard |
| 7.42909 | 0.534788 | standard |
| 7.43161 | 0.537609 | standard |
| 7.4465 | 0.492429 | standard |
| 7.44917 | 0.489189 | standard |
| 7.67722 | 1.00001 | standard |
| 7.67988 | 1.0 | standard |
| 6.9966 | 0.754775 | standard |
| 7.01117 | 0.805789 | standard |
| 7.43071 | 0.525467 | standard |
| 7.43286 | 0.52838 | standard |
| 7.44527 | 0.495637 | standard |
| 7.44742 | 0.492519 | standard |
| 7.67748 | 1.00017 | standard |
| 7.67962 | 1.00017 | standard |
| 6.99769 | 0.756714 | standard |
| 7.01018 | 0.800348 | standard |
| 7.43186 | 0.523159 | standard |
| 7.43368 | 0.526056 | standard |
| 7.44435 | 0.497976 | standard |
| 7.44617 | 0.494907 | standard |
| 7.67764 | 1.00031 | standard |
| 7.67946 | 1.00031 | standard |
| 6.99809 | 0.758256 | standard |
| 7.00979 | 0.798997 | standard |
| 7.43236 | 0.526706 | standard |
| 7.43398 | 0.529499 | standard |
| 7.44393 | 0.494672 | standard |
| 7.4457 | 0.491458 | standard |
| 7.67768 | 0.998921 | standard |
| 7.67938 | 1.00011 | standard |
| 6.99848 | 0.771363 | standard |
| 7.00939 | 0.810142 | standard |
| 7.43273 | 0.53074 | standard |
| 7.4343 | 0.533651 | standard |
| 7.44361 | 0.499893 | standard |
| 7.44533 | 0.496546 | standard |
| 7.67769 | 1.00008 | standard |
| 7.67941 | 1.00008 | standard |
| 6.99908 | 0.763291 | standard |
| 7.00879 | 0.797312 | standard |
| 7.4334 | 0.51992 | standard |
| 7.43483 | 0.522886 | standard |
| 7.44311 | 0.501048 | standard |
| 7.44454 | 0.497946 | standard |
| 7.67779 | 1.00013 | standard |
| 7.67921 | 1.00013 | standard |
| 6.99938 | 0.763428 | standard |
| 7.0086 | 0.795631 | standard |
| 7.43369 | 0.519392 | standard |
| 7.43503 | 0.522327 | standard |
| 7.4429 | 0.501632 | standard |
| 7.44425 | 0.498569 | standard |
| 7.67788 | 1.0003 | standard |
| 7.67922 | 1.0003 | standard |
| 6.99957 | 0.76154 | standard |
| 7.0084 | 0.792035 | standard |
| 7.43398 | 0.518991 | standard |
| 7.43524 | 0.521899 | standard |
| 7.4427 | 0.502237 | standard |
| 7.44395 | 0.499208 | standard |
| 7.67788 | 1.00043 | standard |
| 7.67913 | 1.00043 | standard |
| 7.00066 | 0.792344 | standard |
| 7.00741 | 0.792344 | standard |
| 7.43514 | 0.524369 | standard |
| 7.43606 | 0.527209 | standard |
| 7.44188 | 0.52721 | standard |
| 7.44279 | 0.52437 | standard |
| 7.67802 | 1.00021 | standard |
| 7.67908 | 1.00021 | standard |