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dibenzyl hydrogen phosphate
dibenzyl hydrogen phosphate ID: AN-49561
CAS:1623-08-1
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OCc1ccccc1)(OCc1ccccc1)O	74189
FORMULA: C14H15O4P
MASS: 278.2403
EXACT MASS: 278.0707956
INTERATOMIC DISTANCES

              P   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    1.0000     1.4142     1.4142     0.0000 
   O   5    1.0000     1.4142     1.4142     2.0000     0.0000 
   C   6    1.7320     1.0000     2.6457     2.3942     1.5060     0.0000 
   C   7    1.7321     2.6458     1.0001     1.5060     2.3942     3.4641 
   C   8    2.6457     1.7320     3.6055     3.1196     2.5036     1.0000 
   C   9    2.6458     3.6056     1.7321     2.5036     3.1197     4.3589 
   C  10    3.4641     2.6457     4.3589     4.0576     3.0880     1.7320 
   C  11    3.4641     4.3589     2.6458     3.0880     4.0576     5.1962 
   C  12    3.0000     2.0000     4.0000     3.1623     3.1623     1.7320 
   C  13    3.0000     4.0000     2.0000     3.1623     3.1623     4.5826 
   C  14    4.3589     3.4641     5.2915     4.8439     4.0664     2.6457 
   C  15    4.3589     5.2915     3.4641     4.0664     4.8440     6.0828 
   C  16    4.0000     3.0000     5.0000     4.1231     4.1231     2.6457 
   C  17    4.0000     5.0000     3.0000     4.1231     4.1231     5.5678 
   C  18    4.5826     3.6055     5.5678     4.8715     4.5020     3.0000 
   C  19    4.5826     5.5678     3.6056     4.5020     4.8716     6.2450 
   H  20    1.4155     1.0812     2.1997     2.2715     0.9207     0.6200 
   H  21    2.1829     1.5968     2.9967     2.9527     1.6769     0.6200 
   H  22    1.4156     2.1997     1.0813     0.9207     2.2716     3.1022 
   H  23    2.1830     2.9968     1.5969     1.6769     2.9528     3.8918 
   H  24    3.5191     2.8291     4.3317     4.2334     2.9743     1.8396 
   H  25    3.5192     4.3318     2.8292     2.9743     4.2335     5.2330 
   H  26    2.7431     1.7733     3.7289     2.7296     3.0981     1.8397 
   H  27    2.7431     3.7289     1.7732     3.0981     2.7296     4.2029 
   H  28    4.8707     4.0130     5.7744     5.4094     4.4929     3.1407 
   H  29    4.8708     5.7745     4.0130     4.4929     5.4095     6.6018 
   H  30    4.3433     3.3533     5.3371     4.3348     4.5759     3.1408 
   H  31    4.3433     5.3371     3.3533     4.5758     4.3348     5.8193 
   H  32    5.1927     4.2100     6.1810     5.4494     5.1218     3.6200 
   H  33    5.1927     6.1810     4.2101     5.1218     5.4495     6.8428 
   H  34    1.4158     1.3894     2.0194     0.6200     2.3716     2.3796 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3589     0.0000 
   C   9    1.0000     5.2915     0.0000 
   C  10    5.1962     1.0000     6.0828     0.0000 
   C  11    1.7320     6.0828     1.0000     6.9282     0.0000 
   C  12    4.5826     1.0000     5.5678     1.7320     6.2450     0.0000 
   C  13    1.7321     5.5678     1.0001     6.2450     1.7321     6.0000 
   C  14    6.0828     1.7320     7.0000     1.0000     7.8102     2.0000 
   C  15    2.6457     7.0000     1.7320     7.8102     1.0000     7.2111 
   C  16    5.5678     1.7320     6.5574     2.0000     7.2111     1.0000 
   C  17    2.6458     6.5574     1.7321     7.2111     2.0000     7.0000 
   C  18    6.2450     2.0000     7.2111     1.7320     7.9373     1.7320 
   C  19    3.0000     7.2111     2.0000     7.9373     1.7320     7.5498 
   H  20    3.1022     1.5967     3.9317     2.1829     4.8211     2.3451 
   H  21    3.8918     1.0812     4.7288     1.4155     5.6149     2.0295 
   H  22    0.6200     3.9317     1.5967     4.8211     2.1829     4.0630 
   H  23    0.6200     4.7288     1.0812     5.6149     1.4155     4.8385 
   H  24    5.2330     1.4157     6.0634     0.6200     6.9559     2.2900 
   H  25    1.8396     6.0634     1.4157     6.9559     0.6200     6.1257 
   H  26    4.2029     1.4158     5.2004     2.2901     5.8142     0.6201 
   H  27    1.8397     5.2004     1.4158     5.8142     2.2901     5.7153 
   H  28    6.6018     2.2900     7.4970     1.4158     8.3333     2.6199 
   H  29    3.1407     7.4970     2.2900     8.3333     1.4158     7.6540 
   H  30    5.8193     2.2901     6.8179     2.6200     7.4070     1.4158 
   H  31    3.1408     6.8179     2.2901     7.4070     2.6200     7.3297 
   H  32    6.8428     2.6200     7.8144     2.2901     8.5255     2.2901 
   H  33    3.6200     7.8144     2.6200     8.5255     2.2901     8.1661 
   H  34    2.0847     2.9307     3.0692     3.9142     3.5620     2.7898 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.2111     0.0000 
   C  15    2.0000     8.7178     0.0000 
   C  16    7.0000     1.7320     8.1854     0.0000 
   C  17    1.0000     8.1853     1.7321     8.0000     0.0000 
   C  18    7.5498     1.0000     8.8882     1.0000     8.5440     0.0000 
   C  19    1.7321     8.8882     1.0000     8.5440     1.0001     9.1652 
   H  20    4.0630     3.1512     5.6637     3.2657     5.0342     3.5889 
   H  21    4.8385     2.4059     6.4608     2.8113     5.7988     2.9561 
   H  22    2.3451     5.6637     3.1512     5.0342     3.2657     5.7557 
   H  23    2.0296     6.4608     2.4059     5.7989     2.8114     6.5416 
   H  24    6.1257     1.4158     7.7951     2.6199     7.0643     2.2900 
   H  25    2.2901     7.7951     1.4158     7.0643     2.6200     7.8437 
   H  26    5.7153     2.6200     6.7959     1.4158     6.7115     2.2901 
   H  27    0.6200     6.7959     2.6200     6.7115     1.4158     7.1975 
   H  28    7.6540     0.6200     9.2230     2.2900     8.6142     1.4157 
   H  29    2.6200     9.2230     0.6200     8.6142     2.2901     9.3512 
   H  30    7.3297     2.2901     8.3955     0.6201     8.3273     1.4158 
   H  31    1.4158     8.3955     2.2901     8.3273     0.6200     8.8161 
   H  32    8.1660     1.4158     9.4829     1.4158     9.1610     0.6200 
   H  33    2.2901     9.4829     1.4158     9.1610     1.4158     9.7747 
   H  34    3.7717     4.6094     4.5565     3.7026     4.7222     4.5212 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    5.7557     0.0000 
   H  21    6.5416     0.7971     0.0000 
   H  22    3.5889     2.8311     3.5920     0.0000 
   H  23    2.9561     3.5920     4.3659     0.7971     0.0000 
   H  24    7.8437     2.1355     1.3413     4.9209     5.7009     0.0000 
   H  25    2.2900     4.9209     5.7009     2.1355     1.3413     7.0382 
   H  26    7.1975     2.3980     2.2860     3.6478     4.3992     2.8059 
   H  27    2.2901     3.6478     4.3992     2.3980     2.2860     5.6519 
   H  28    9.3512     3.5955     2.8161     6.2071     7.0035     1.6200 
   H  29    1.4157     6.2071     7.0035     3.5955     2.8161     8.3422 
   H  30    8.8161     3.7574     3.3700     5.2553     5.9918     3.2400 
   H  31    1.4158     5.2553     5.9918     3.7574     3.3700     7.2111 
   H  32    9.7747     4.2079     3.5650     6.3427     7.1239     2.8059 
   H  33    0.6200     6.3427     7.1239     4.2079     3.5650     8.4157 
   H  34    5.0564     2.4181     2.9853     1.4727     2.1511     4.1766 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.6519     0.0000 
   H  27    2.8059     5.4861     0.0000 
   H  28    8.3422     3.2400     7.2111     0.0000 
   H  29    1.6200     7.2111     3.2400     9.7415     0.0000 
   H  30    7.2111     1.6200     7.0819     2.8059     8.7923     0.0000 
   H  31    3.2400     7.0819     1.6200     8.7923     2.8059     8.6866 
   H  32    8.4157     2.8059     7.8169     1.6199     9.9375     1.6200 
   H  33    2.8059     7.8169     2.8059     9.9375     1.6199     9.4357 
   H  34    3.3664     2.2877     3.7181     5.2005     4.9409     3.8515 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    9.4357     0.0000 
   H  33    1.6200    10.3855     0.0000 
   H  34    5.1869     5.0734     5.6743     0.0000 



ATOMIC CHARGES
   P   1    0.4755295997
   O   2   -0.2819429107
   O   3   -0.2819429107
   O   4   -0.3024619594
   O   5   -0.2273032735
   C   6    0.0841185485
   C   7    0.0841185485
   C   8   -0.0213589983
   C   9   -0.0213589983
   C  10   -0.0563757453
   C  11   -0.0563757453
   C  12   -0.0563757453
   C  13   -0.0563757453
   C  14   -0.0614294131
   C  15   -0.0614294131
   C  16   -0.0614294131
   C  17   -0.0614294131
   C  18   -0.0617398892
   C  19   -0.0617398892
   H  20    0.0615700328
   H  21    0.0615700328
   H  22    0.0615700328
   H  23    0.0615700328
   H  24    0.0621013536
   H  25    0.0621013536
   H  26    0.0621013536
   H  27    0.0621013536
   H  28    0.0617673448
   H  29    0.0617673448
   H  30    0.0617673448
   H  31    0.0617673448
   H  32    0.0617583626
   H  33    0.0617583626
   H  34    0.2220311159


BOND ANGLES
   2    1    3   O3    P   O3    179.974
   2    1    4   O3    P   O3     90.000
   2    1    5   O3    P   O2     90.000
   3    1    4   O3    P   O3     90.000
   3    1    5   O3    P   O2     90.000
   4    1    5   O3    P   O2    179.974
   1    2    6    P   O3   C3    120.001
   1    3    7    P   O3   C3    119.998
   1    4   34    P   O3   HO    120.002
   2    6    8   O3   C3  Car    120.001
   2    6   20   O3   C3   HC     79.995
   2    6   21   O3   C3   HC    160.002
   8    6   20  Car   C3   HC    160.004
   8    6   21  Car   C3   HC     79.997
  20    6   21   HC   C3   HC     80.007
   3    7    9   O3   C3  Car    119.998
   3    7   22   O3   C3   HC     79.998
   3    7   23   O3   C3   HC    160.005
   9    7   22  Car   C3   HC    160.004
   9    7   23  Car   C3   HC     79.997
  22    7   23   HC   C3   HC     80.007
   6    8   10   C3  Car  Car    120.001
   6    8   12   C3  Car  Car    120.001
  10    8   12  Car  Car  Car    119.999
   7    9   11   C3  Car  Car    120.001
   7    9   13   C3  Car  Car    119.998
  11    9   13  Car  Car  Car    120.001
   8   10   14  Car  Car  Car    120.001
   8   10   24  Car  Car   HC    119.998
  14   10   24  Car  Car   HC    120.002
   9   11   15  Car  Car  Car    120.001
   9   11   25  Car  Car   HC    119.998
  15   11   25  Car  Car   HC    120.002
   8   12   16  Car  Car  Car    120.001
   8   12   26  Car  Car   HC    120.002
  16   12   26  Car  Car   HC    119.997
   9   13   17  Car  Car  Car    119.998
   9   13   27  Car  Car   HC    120.000
  17   13   27  Car  Car   HC    120.002
  10   14   18  Car  Car  Car    120.001
  10   14   28  Car  Car   HC    120.002
  18   14   28  Car  Car   HC    119.998
  11   15   19  Car  Car  Car    120.001
  11   15   29  Car  Car   HC    120.002
  19   15   29  Car  Car   HC    119.998
  12   16   18  Car  Car  Car    120.001
  12   16   30  Car  Car   HC    119.997
  18   16   30  Car  Car   HC    120.002
  13   17   19  Car  Car  Car    119.998
  13   17   31  Car  Car   HC    120.002
  19   17   31  Car  Car   HC    120.000
  14   18   16  Car  Car  Car    119.999
  14   18   32  Car  Car   HC    120.001
  16   18   32  Car  Car   HC    120.001
  15   19   17  Car  Car  Car    120.001
  15   19   33  Car  Car   HC    120.001
  17   19   33  Car  Car   HC    119.998


TORSION ANGLES
   3    1    2    6    180.000
   4    1    2    6    179.974
   5    1    2    6      0.026
   2    1    3    7    180.000
   4    1    3    7      0.026
   5    1    3    7    179.974
   2    1    4   34      0.026
   3    1    4   34    179.974
   5    1    4   34    180.000
   1    2    6    8    179.974
   1    2    6   20      0.026
   1    2    6   21      0.026
   1    3    7    9    179.974
   1    3    7   22      0.026
   1    3    7   23      0.026
   2    6    8   10    179.974
   2    6    8   12      0.026
  20    6    8   10      0.026
  20    6    8   12    179.974
  21    6    8   10      0.026
  21    6    8   12    179.974
   3    7    9   11    179.974
   3    7    9   13      0.026
  22    7    9   11      0.026
  22    7    9   13    179.974
  23    7    9   11      0.026
  23    7    9   13    179.974
   6    8   10   14    179.974
   6    8   10   24      0.026
  12    8   10   14      0.026
  12    8   10   24    179.974
   6    8   12   16    179.974
   6    8   12   26      0.026
  10    8   12   16      0.026
  10    8   12   26    179.974
   7    9   11   15    179.974
   7    9   11   25      0.026
  13    9   11   15      0.026
  13    9   11   25    179.974
   7    9   13   17    179.974
   7    9   13   27      0.026
  11    9   13   17      0.026
  11    9   13   27    179.974
   8   10   14   18      0.026
   8   10   14   28    179.974
  24   10   14   18    179.974
  24   10   14   28      0.026
   9   11   15   19      0.026
   9   11   15   29    179.974
  25   11   15   19    179.974
  25   11   15   29      0.026
   8   12   16   18      0.026
   8   12   16   30    179.974
  26   12   16   18    179.974
  26   12   16   30      0.026
   9   13   17   19      0.026
   9   13   17   31    179.974
  27   13   17   19    179.974
  27   13   17   31      0.026
  10   14   18   16      0.026
  10   14   18   32    179.974
  28   14   18   16    179.974
  28   14   18   32      0.026
  11   15   19   17      0.026
  11   15   19   33    179.974
  29   15   19   17    179.974
  29   15   19   33      0.026
  12   16   18   14      0.026
  12   16   18   32    179.974
  30   16   18   14    179.974
  30   16   18   32      0.026
  13   17   19   15      0.026
  13   17   19   33    179.974
  31   17   19   15    179.974
  31   17   19   33      0.026