2-4-Dichlorobenzoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01647 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) | |
| Note 1 | benzene 7.1570 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,4-Dichlorobenzoic acid | Solute | Saturated1 |
| benzene | Solvent | 100% |
| TMS | Reference | 10mM |
Spin System Matrix
| 13 | 12 | 14 | |
|---|---|---|---|
| 13 | 7.446 | 8.673 | 0 |
| 12 | 0 | 6.588 | 1.776 |
| 14 | 0 | 0 | 7.016 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.57798 | 0.499323 | standard |
| 6.58107 | 0.50338 | standard |
| 6.59532 | 0.523074 | standard |
| 6.59841 | 0.519197 | standard |
| 7.01499 | 1.0003 | standard |
| 7.01808 | 1.0003 | standard |
| 7.43778 | 0.826047 | standard |
| 7.45513 | 0.794138 | standard |
| -0.995987 | 2.5125e-05 | standard |
| 6.44778 | 0.351286 | standard |
| 6.485 | 0.389434 | standard |
| 6.66423 | 0.56175 | standard |
| 6.70125 | 0.640796 | standard |
| 6.99829 | 1.0 | standard |
| 7.03519 | 0.88922 | standard |
| 7.35178 | 0.935321 | standard |
| 7.56799 | 0.573732 | standard |
| -0.951453 | 1.1125e-05 | standard |
| 6.49733 | 0.396296 | standard |
| 6.52249 | 0.427674 | standard |
| 6.64171 | 0.546492 | standard |
| 6.66684 | 0.592461 | standard |
| 7.00411 | 1.0 | standard |
| 7.02921 | 0.924613 | standard |
| 7.38027 | 0.89952 | standard |
| 7.52463 | 0.649206 | standard |
| -0.895313 | 6.125e-06 | standard |
| 6.52111 | 0.422606 | standard |
| 6.54014 | 0.449382 | standard |
| 6.62945 | 0.539699 | standard |
| 6.64847 | 0.571545 | standard |
| 7.00708 | 1.0 | standard |
| 7.02608 | 0.942594 | standard |
| 7.39564 | 0.879201 | standard |
| 7.50396 | 0.688012 | standard |
| -0.914853 | 5.125e-06 | standard |
| 6.52892 | 0.43238 | standard |
| 6.54582 | 0.457278 | standard |
| 6.62514 | 0.537135 | standard |
| 6.64217 | 0.564569 | standard |
| 7.00807 | 1.0 | standard |
| 7.02507 | 0.948576 | standard |
| 7.40094 | 0.872781 | standard |
| 7.49722 | 0.70171 | standard |
| -0.886981 | 4.125e-06 | standard |
| 6.53508 | 0.438602 | standard |
| 6.5504 | 0.461962 | standard |
| 6.6217 | 0.534661 | standard |
| 6.63702 | 0.55852 | standard |
| 7.00897 | 1.00001 | standard |
| 7.02419 | 0.953791 | standard |
| 7.40526 | 0.86581 | standard |
| 7.49191 | 0.711383 | standard |
| -0.552426 | 1.125e-06 | standard |
| 6.5622 | 0.482202 | standard |
| 6.5698 | 0.486106 | standard |
| 6.60552 | 0.526876 | standard |
| 6.61325 | 0.536052 | standard |
| 7.01271 | 1.00006 | standard |
| 7.02037 | 0.9876 | standard |
| 7.42529 | 0.842739 | standard |
| 7.46862 | 0.763943 | standard |
| 6.571 | 0.492614 | standard |
| 6.57616 | 0.496661 | standard |
| 6.59996 | 0.532342 | standard |
| 6.60498 | 0.528664 | standard |
| 7.01396 | 1.0 | standard |
| 7.01911 | 1.0 | standard |
| 7.43223 | 0.836531 | standard |
| 7.46108 | 0.783395 | standard |
| 6.57536 | 0.492961 | standard |
| 6.57923 | 0.496958 | standard |
| 6.59707 | 0.521375 | standard |
| 6.60093 | 0.517579 | standard |
| 7.01467 | 1.00005 | standard |
| 7.01839 | 1.00005 | standard |
| 7.4357 | 0.823593 | standard |
| 7.45741 | 0.78403 | standard |
| 6.57798 | 0.499337 | standard |
| 6.58107 | 0.503374 | standard |
| 6.59532 | 0.523062 | standard |
| 6.59841 | 0.519187 | standard |
| 7.01499 | 1.0003 | standard |
| 7.01808 | 1.0003 | standard |
| 7.43778 | 0.826121 | standard |
| 7.45513 | 0.794218 | standard |
| 6.57973 | 0.509121 | standard |
| 6.5823 | 0.513109 | standard |
| 6.59421 | 0.518814 | standard |
| 6.59665 | 0.515029 | standard |
| 7.01525 | 1.0 | standard |
| 7.01782 | 1.0 | standard |
| 7.43927 | 0.810063 | standard |
| 7.45364 | 0.810062 | standard |
| 6.581 | 0.515984 | standard |
| 6.58311 | 0.519778 | standard |
| 6.59339 | 0.519779 | standard |
| 6.59549 | 0.515985 | standard |
| 7.01541 | 1.00026 | standard |
| 7.01765 | 1.00026 | standard |
| 7.44026 | 0.813163 | standard |
| 7.45265 | 0.813162 | standard |
| 6.58147 | 0.509412 | standard |
| 6.58353 | 0.513461 | standard |
| 6.59296 | 0.513461 | standard |
| 6.59502 | 0.509413 | standard |
| 7.0155 | 1.00043 | standard |
| 7.01756 | 1.00043 | standard |
| 7.44066 | 0.810285 | standard |
| 7.45226 | 0.810284 | standard |
| 6.58187 | 0.509321 | standard |
| 6.58373 | 0.513121 | standard |
| 6.59265 | 0.505948 | standard |
| 6.59465 | 0.501885 | standard |
| 7.0156 | 1.00049 | standard |
| 7.01746 | 1.00049 | standard |
| 7.44105 | 0.804341 | standard |
| 7.45186 | 0.80434 | standard |
| 6.58253 | 0.509311 | standard |
| 6.58425 | 0.51319 | standard |
| 6.59224 | 0.513191 | standard |
| 6.59396 | 0.509312 | standard |
| 7.01568 | 1.00069 | standard |
| 7.01739 | 1.00069 | standard |
| 7.44165 | 0.810496 | standard |
| 7.45126 | 0.810495 | standard |
| 6.58294 | 0.518639 | standard |
| 6.58444 | 0.522385 | standard |
| 6.59204 | 0.513165 | standard |
| 6.59367 | 0.509247 | standard |
| 7.01567 | 1.00048 | standard |
| 7.0173 | 1.00048 | standard |
| 7.44185 | 0.811053 | standard |
| 7.45097 | 0.811052 | standard |
| 6.58312 | 0.509182 | standard |
| 6.58466 | 0.513081 | standard |
| 6.59184 | 0.513082 | standard |
| 6.59338 | 0.509183 | standard |
| 7.01576 | 1.00036 | standard |
| 7.0173 | 1.00036 | standard |
| 7.44204 | 0.810062 | standard |
| 7.45077 | 0.810062 | standard |
| 6.58359 | 0.499109 | standard |
| 6.58507 | 0.503283 | standard |
| 6.59153 | 0.513078 | standard |
| 6.59289 | 0.509262 | standard |
| 7.01586 | 1.0003 | standard |
| 7.01721 | 1.0003 | standard |
| 7.44244 | 0.803869 | standard |
| 7.45037 | 0.803869 | standard |
| 6.5844 | 0.522247 | standard |
| 6.58546 | 0.52578 | standard |
| 6.59101 | 0.51302 | standard |
| 6.59222 | 0.509045 | standard |
| 7.01593 | 1.00003 | standard |
| 7.01713 | 1.00003 | standard |
| 7.44304 | 0.812788 | standard |
| 7.44978 | 0.812788 | standard |