Sign In Join Free

Products Information

Ethyl-triphenylphosphonium chloride
Ethyl-triphenylphosphonium chloride ID: API-42769
CAS:896-33-3
Supplier:APIchem

Get a quote


SMILES:[Cl-].[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1	ChemMol.com
FORMULA: C20H20ClP
MASS: 326.7996
EXACT MASS: 326.0991150
INTERATOMIC DISTANCES

             Cl   1      P   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   P   2    5.6256     0.0000 
   C   3    6.6247     1.0000     0.0000 
   C   4    5.6698     1.0000     1.4142     0.0000 
   C   5    5.7573     1.0000     1.4142     2.0000     0.0000 
   C   6    4.6268     1.0000     2.0000     1.4142     1.4142     0.0000 
   C   7    7.2069     1.7320     1.0000     2.3942     1.5060     2.6457 
   C   8    4.1658     1.7320     2.6457     1.5060     2.3942     1.0000 
   C   9    5.0658     1.7321     2.3942     2.6458     1.0001     1.5060 
   C  10    6.6054     1.7320     1.5060     1.0000     2.6457     2.3942 
   C  11    4.2685     1.7320     2.6457     2.3942     1.5060     1.0000 
   C  12    6.7179     1.7320     1.5060     2.6457     1.0000     2.3942 
   C  13    4.9155     1.7321     2.3942     1.0001     2.6458     1.5060 
   C  14    6.8652     2.6457     2.5036     1.7320     3.6055     3.1196 
   C  15    5.4920     2.6458     3.1197     3.6056     1.7321     2.5036 
   C  16    3.1802     2.6457     3.6055     2.5036     3.1196     1.7320 
   C  17    5.2595     2.6458     3.1197     1.7321     3.6056     2.5036 
   C  18    7.0449     2.6457     2.5036     3.6055     1.7320     3.1196 
   C  19    3.3136     2.6457     3.6055     3.1196     2.5036     1.7320 
   C  20    6.2567     3.0000     3.1623     2.0000     4.0000     3.1623 
   C  21    6.4921     3.0000     3.1623     4.0000     2.0000     3.1623 
   C  22    2.6319     3.0000     4.0000     3.1623     3.1623     2.0000 
   H  23    7.2027     1.5967     0.6200     1.7679     1.9934     2.5913 
   H  24    6.5223     1.0812     0.6200     0.9736     1.8413     1.9884 
   H  25    6.7357     1.5200     1.1766     2.3796     0.9790     2.2883 
   H  26    7.6117     2.2901     1.6200     3.0084     1.8543     3.1408 
   H  27    7.6992     2.1114     1.1766     2.5632     2.0847     3.0874 
   H  28    4.5776     1.8397     2.6009     1.2564     2.6815     1.4158 
   H  29    4.4561     1.8397     2.6815     2.6009     1.4158     1.2564 
   H  30    7.0855     1.8396     1.2564     1.4157     2.6008     2.6814 
   H  31    4.7284     1.8397     2.6009     2.6815     1.2564     1.4158 
   H  32    7.1690     1.8396     1.2564     2.6008     1.4157     2.6814 
   H  33    4.3205     1.8397     2.6815     1.4158     2.6009     1.2564 
   H  34    7.4749     3.1407     2.8387     2.2900     4.0601     3.6973 
   H  35    5.2102     3.1408     3.6974     4.0601     2.2901     2.8388 
   H  36    3.0374     3.1408     4.0601     2.8388     3.6974     2.2901 
   H  37    4.9332     3.1408     3.6974     2.2901     4.0601     2.8388 
   H  38    7.6606     3.1407     2.8387     4.0601     2.2900     3.6973 
   H  39    3.2601     3.1408     4.0601     3.6974     2.8388     2.2901 
   H  40    6.5530     3.6200     3.7556     2.6200     4.6200     3.7556 
   H  41    6.8236     3.6200     3.7556     4.6200     2.6200     3.7556 
   H  42    2.0156     3.6200     4.6200     3.7556     3.7556     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    2.4496     2.4494     0.0000 
   C  10    2.4495     2.4495     3.4641     0.0000 
   C  11    3.0000     1.7320     0.8965     3.3460     0.0000 
   C  12    0.8966     3.3460     1.7321     3.0000     2.4495     0.0000 
   C  13    3.3461     0.8965     3.0000     1.7321     2.4494     3.4641 
   C  14    3.4252     2.8754     4.3589     1.0000     4.1144     4.0000 
   C  15    2.8755     3.4252     1.0000     4.3589     1.7527     2.0000 
   C  16    4.3589     1.0000     2.8753     3.4252     2.0000     4.1144 
   C  17    4.1144     1.7527     4.0000     2.0000     3.4252     4.3589 
   C  18    1.7527     4.1144     2.0000     4.0000     2.8754     1.0000 
   C  19    4.0000     2.0000     1.7526     4.1144     1.0000     3.4252 
   C  20    4.1468     2.6084     4.5826     1.7320     4.1468     4.5826 
   C  21    2.6084     4.1468     1.7321     4.5826     2.6084     1.7320 
   C  22    4.5826     1.7320     2.6084     4.1468     1.7320     4.1468 
   H  23    1.0812     3.1512     2.9878     1.4739     3.2657     1.8559 
   H  24    1.5968     2.4059     2.7471     0.8898     2.8113     2.1108 
   H  25    0.6201     3.1994     1.8576     2.6778     2.4824     0.3382 
   H  26    0.6201     4.0130     2.6779     3.0526     3.3533     0.9490 
   H  27    0.6200     3.8121     3.0526     2.3660     3.5505     1.5040 
   H  28    3.5192     0.6201     2.9210     2.0583     2.2901     3.5573 
   H  29    2.9210     2.0583     0.6200     3.5192     0.3382     2.2901 
   H  30    2.0583     2.9209     3.5192     0.6200     3.5572     2.7431 
   H  31    2.7431     2.2901     0.3381     3.5573     0.6201     2.0583 
   H  32    0.3382     3.5572     2.2901     2.7431     2.9209     0.6200 
   H  33    3.5573     0.3382     2.7431     2.2901     2.0583     3.5192 
   H  34    3.6773     3.4937     4.8708     1.4158     4.6840     4.3433 
   H  35    3.4938     3.6773     1.4158     4.8708     1.9464     2.6200 
   H  36    4.8708     1.4158     3.4937     3.6773     2.6200     4.6841 
   H  37    4.6841     1.9464     4.3433     2.6200     3.6773     4.8708 
   H  38    1.9464     4.6840     2.6200     4.3433     3.4937     1.4158 
   H  39    4.3433     2.6200     1.9463     4.6841     1.4158     3.6773 
   H  40    4.7301     3.1360     5.1927     2.2901     4.7301     5.1927 
   H  41    3.1360     4.7301     2.2901     5.1927     3.1360     2.2901 
   H  42    5.1927     2.2901     3.1359     4.7301     2.2901     4.7301 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    4.0000     5.2915     0.0000 
   C  16    1.7526     3.7416     3.7416     0.0000 
   C  17    1.0000     1.7321     5.0000     2.3108     0.0000 
   C  18    4.3589     5.0000     1.7321     4.7602     5.2915     0.0000 
   C  19    2.8753     4.7602     2.3108     1.7320     3.7416     3.7416 
   C  20    1.7321     1.0000     5.5678     3.2869     1.0001     5.5678 
   C  21    4.5826     5.5678     1.0001     4.6039     5.5678     1.0000 
   C  22    2.6084     4.6039     3.2869     1.0000     3.2869     4.6039 
   H  23    2.7668     2.3976     3.6539     4.1347     3.3513     2.8051 
   H  24    1.9705     1.8896     3.5732     3.4019     2.5810     3.1107 
   H  25    3.2414     3.6773     2.2580     4.0202     4.1059     1.3275 
   H  26    3.9483     4.0155     2.8922     4.8708     4.7323     1.4473 
   H  27    3.5573     3.2726     3.4938     4.7545     4.2150     2.2694 
   H  28    0.3381     2.3304     3.9164     1.4158     1.1438     4.4114 
   H  29    2.7431     4.3318     1.4158     2.3304     3.7289     2.6200 
   H  30    2.2901     1.4158     4.3318     3.9163     2.6200     3.7289 
   H  31    2.9210     4.4114     1.1438     2.6200     3.9164     2.3304 
   H  32    3.5192     3.7289     2.6200     4.4113     4.3318     1.4158 
   H  33    0.6200     2.6200     3.7289     1.1438     1.4158     4.3318 
   H  34    2.6200     0.6200     5.7745     4.3602     2.2901     5.3371 
   H  35    4.3433     5.7745     0.6200     3.8362     5.3371     2.2901 
   H  36    1.9463     3.8362     4.3603     0.6201     2.2321     5.3616 
   H  37    1.4158     2.2901     5.3371     2.2322     0.6200     5.7745 
   H  38    4.8708     5.3371     2.2901     5.3615     5.7745     0.6200 
   H  39    3.4937     5.3616     2.2321     2.2901     4.3603     3.8362 
   H  40    2.2901     1.4158     6.1810     3.7195     1.4158     6.1810 
   H  41    5.1927     6.1810     1.4158     5.1356     6.1810     1.4158 
   H  42    3.1359     5.1356     3.7194     1.4158     3.7194     5.1356 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.6039     0.0000 
   C  21    3.2869     6.0000     0.0000 
   C  22    1.0000     4.2426     4.2426     0.0000 
   H  23    4.2225     3.2059     3.5807     4.5875     0.0000 
   H  24    3.6997     2.5506     3.7192     3.9399     0.7971     0.0000 
   H  25    3.4768     4.2856     2.0626     4.1338     1.5200     1.7880 
   H  26    4.3433     4.7605     2.4138     5.0104     1.6309     2.2129 
   H  27    4.5475     4.0981     3.1815     5.0675     0.8923     1.6343 
   H  28    2.6200     1.9916     4.5610     2.2901     3.0176     2.2280 
   H  29    1.1438     4.4187     2.2901     1.9916     3.2984     2.9173 
   H  30    4.4113     2.2900     4.4186     4.5609     0.9944     0.7723 
   H  31    1.4158     4.5610     1.9916     2.2901     3.2087     2.8966 
   H  32    3.9163     4.4186     2.2900     4.5609     1.4135     1.8716 
   H  33    2.3304     2.2901     4.4187     1.9916     3.1417     2.3673 
   H  34    5.3615     1.4157     5.9770     5.2232     2.6042     2.2579 
   H  35    2.2322     5.9770     1.4158     3.2321     4.2481     4.1193 
   H  36    2.2901     3.2321     5.2233     1.4158     4.5512     3.7861 
   H  37    3.8362     1.4158     5.9770     3.2321     3.9577     3.1790 
   H  38    4.3602     5.9770     1.4157     5.2232     3.0273     3.4585 
   H  39    0.6201     5.2233     3.2321     1.4158     4.6801     4.2145 
   H  40    5.1356     0.6200     6.6200     4.7015     3.7575     3.1389 
   H  41    3.7195     6.6200     0.6200     4.7015     4.1459     4.3237 
   H  42    1.4158     4.7015     4.7015     0.6200     5.2069     4.5534 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    3.3596     4.1078     3.7750     0.0000 
   H  29    2.3660     3.2201     3.4978     2.6017     0.0000 
   H  30    2.4065     2.6248     1.8575     2.6016     3.6793     0.0000 
   H  31    2.1649     3.0000     3.3362     2.8060     0.3012     3.6670 
   H  32    0.4401     0.4595     0.8966     3.6670     2.8059     2.3800 
   H  33    3.3460     4.1288     3.8576     0.3012     2.3800     2.8059 
   H  34    4.0102     4.2326     3.4252     2.9500     4.8860     1.6200 
   H  35    2.8754     3.5076     4.1126     4.2184     1.6200     4.8860 
   H  36    4.5702     5.4054     5.2278     1.6200     2.9501     4.2183 
   H  37    4.6353     5.2984     4.8128     1.4230     4.0000     3.2400 
   H  38    1.6922     1.4647     2.3415     4.9470     3.2400     4.0000 
   H  39    3.7798     4.6200     4.9204     3.2401     1.4230     4.9469 
   H  40    4.8917     5.3392     4.6463     2.5162     5.0104     2.8059 
   H  41    2.6269     2.8620     3.6793     5.1620     2.8059     5.0104 
   H  42    4.7315     5.6083     5.6842     2.8059     2.5162     5.1619 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.6016     0.0000 
   H  33    2.6017     3.6793     0.0000 
   H  34    4.9470     4.0000     3.2400     0.0000 
   H  35    1.4230     3.2400     4.0000     6.2815     0.0000 
   H  36    3.2401     4.9469     1.4230     4.4416     4.4417     0.0000 
   H  37    4.2184     4.8860     1.6200     2.8059     5.6200     1.9898 
   H  38    2.9500     1.6200     4.8860     5.6200     2.8059     5.9580 
   H  39    1.6200     4.2183     2.9501     5.9580     1.9898     2.8060 
   H  40    5.1620     5.0104     2.8059     1.6199     6.5813     3.5793 
   H  41    2.5162     2.8059     5.0104     6.5813     1.6200     5.7556 
   H  42    2.8059     5.1619     2.5162     5.7555     3.5793     1.6200 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.2815     0.0000 
   H  39    4.4417     4.4416     0.0000 
   H  40    1.6200     6.5813     5.7556     0.0000 
   H  41    6.5813     1.6199     3.5793     7.2400     0.0000 
   H  42    3.5793     5.7555     1.6200     5.1195     5.1195     0.0000 




ATOMIC CHARGES
  Cl   1    0.0000000000
   P   2    0.1124054166
   C   3    0.0721860704
   C   4    0.1061858211
   C   5    0.1061858211
   C   6    0.1061858211
   C   7   -0.0298105955
   C   8   -0.0187934556
   C   9   -0.0187934556
   C  10   -0.0187934556
   C  11   -0.0187934556
   C  12   -0.0187934556
   C  13   -0.0187934556
   C  14   -0.0580444813
   C  15   -0.0580444813
   C  16   -0.0580444813
   C  17   -0.0580444813
   C  18   -0.0580444813
   C  19   -0.0580444813
   C  20   -0.0615133913
   C  21   -0.0615133913
   C  22   -0.0615133913
   H  23    0.0710385769
   H  24    0.0710385769
   H  25    0.0264998657
   H  26    0.0264998657
   H  27    0.0264998657
   H  28    0.0656798663
   H  29    0.0656798663
   H  30    0.0656798663
   H  31    0.0656798663
   H  32    0.0656798663
   H  33    0.0656798663
   H  34    0.0618816387
   H  35    0.0618816387
   H  36    0.0618816387
   H  37    0.0618816387
   H  38    0.0618816387
   H  39    0.0618816387
   H  40    0.0617612196
   H  41    0.0617612196
   H  42    0.0617612196


BOND ANGLES
   3    2    4   C3  P3+  Car     90.000
   3    2    5   C3  P3+  Car     90.000
   3    2    6   C3  P3+  Car    179.974
   4    2    5  Car  P3+  Car    179.974
   4    2    6  Car  P3+  Car     90.000
   5    2    6  Car  P3+  Car     90.000
   2    3    7  P3+   C3   C3    120.001
   2    3   23  P3+   C3   HC    160.004
   2    3   24  P3+   C3   HC     79.997
   7    3   23   C3   C3   HC     79.995
   7    3   24   C3   C3   HC    160.002
  23    3   24   HC   C3   HC     80.007
   2    4   10  P3+  Car  Car    120.001
   2    4   13  P3+  Car  Car    119.998
  10    4   13  Car  Car  Car    120.001
   2    5    9  P3+  Car  Car    119.998
   2    5   12  P3+  Car  Car    120.001
   9    5   12  Car  Car  Car    120.001
   2    6    8  P3+  Car  Car    120.001
   2    6   11  P3+  Car  Car    120.001
   8    6   11  Car  Car  Car    119.999
   3    7   25   C3   C3   HC     89.996
   3    7   26   C3   C3   HC    179.974
   3    7   27   C3   C3   HC     89.999
  25    7   26   HC   C3   HC     90.000
  25    7   27   HC   C3   HC    179.974
  26    7   27   HC   C3   HC     90.005
   6    8   16  Car  Car  Car    120.001
   6    8   28  Car  Car   HC    120.002
  16    8   28  Car  Car   HC    119.997
   5    9   15  Car  Car  Car    119.998
   5    9   29  Car  Car   HC    120.000
  15    9   29  Car  Car   HC    120.002
   4   10   14  Car  Car  Car    120.001
   4   10   30  Car  Car   HC    119.998
  14   10   30  Car  Car   HC    120.002
   6   11   19  Car  Car  Car    120.001
   6   11   31  Car  Car   HC    120.002
  19   11   31  Car  Car   HC    119.997
   5   12   18  Car  Car  Car    120.001
   5   12   32  Car  Car   HC    119.998
  18   12   32  Car  Car   HC    120.002
   4   13   17  Car  Car  Car    119.998
   4   13   33  Car  Car   HC    120.000
  17   13   33  Car  Car   HC    120.002
  10   14   20  Car  Car  Car    120.001
  10   14   34  Car  Car   HC    120.002
  20   14   34  Car  Car   HC    119.998
   9   15   21  Car  Car  Car    119.998
   9   15   35  Car  Car   HC    120.002
  21   15   35  Car  Car   HC    120.000
   8   16   22  Car  Car  Car    120.001
   8   16   36  Car  Car   HC    119.997
  22   16   36  Car  Car   HC    120.002
  13   17   20  Car  Car  Car    119.998
  13   17   37  Car  Car   HC    120.002
  20   17   37  Car  Car   HC    120.000
  12   18   21  Car  Car  Car    120.001
  12   18   38  Car  Car   HC    120.002
  21   18   38  Car  Car   HC    119.998
  11   19   22  Car  Car  Car    120.001
  11   19   39  Car  Car   HC    119.997
  22   19   39  Car  Car   HC    120.002
  14   20   17  Car  Car  Car    120.001
  14   20   40  Car  Car   HC    120.001
  17   20   40  Car  Car   HC    119.998
  15   21   18  Car  Car  Car    120.001
  15   21   41  Car  Car   HC    119.998
  18   21   41  Car  Car   HC    120.001
  16   22   19  Car  Car  Car    119.999
  16   22   42  Car  Car   HC    120.001
  19   22   42  Car  Car   HC    120.001


TORSION ANGLES
   4    2    3    7    179.974
   4    2    3   23      0.026
   4    2    3   24      0.026
   5    2    3    7      0.026
   5    2    3   23    179.974
   5    2    3   24    179.974
   6    2    3    7    180.000
   6    2    3   23    180.000
   6    2    3   24    180.000
   3    2    4   10      0.026
   3    2    4   13    179.974
   5    2    4   10    180.000
   5    2    4   13    180.000
   6    2    4   10    179.974
   6    2    4   13      0.026
   3    2    5    9    179.974
   3    2    5   12      0.026
   4    2    5    9    180.000
   4    2    5   12    180.000
   6    2    5    9      0.026
   6    2    5   12    179.974
   3    2    6    8    180.000
   3    2    6   11    180.000
   4    2    6    8      0.026
   4    2    6   11    179.974
   5    2    6    8    179.974
   5    2    6   11      0.026
   2    3    7   25      0.026
   2    3    7   26      0.026
   2    3    7   27    179.974
  23    3    7   25    179.974
  23    3    7   26    179.974
  23    3    7   27      0.026
  24    3    7   25    179.974
  24    3    7   26    179.974
  24    3    7   27      0.026
   2    4   10   14    179.974
   2    4   10   30      0.026
  13    4   10   14      0.026
  13    4   10   30    179.974
   2    4   13   17    179.974
   2    4   13   33      0.026
  10    4   13   17      0.026
  10    4   13   33    179.974
   2    5    9   15    179.974
   2    5    9   29      0.026
  12    5    9   15      0.026
  12    5    9   29    179.974
   2    5   12   18    179.974
   2    5   12   32      0.026
   9    5   12   18      0.026
   9    5   12   32    179.974
   2    6    8   16    179.974
   2    6    8   28      0.026
  11    6    8   16      0.026
  11    6    8   28    179.974
   2    6   11   19    179.974
   2    6   11   31      0.026
   8    6   11   19      0.026
   8    6   11   31    179.974
   6    8   16   22      0.026
   6    8   16   36    179.974
  28    8   16   22    179.974
  28    8   16   36      0.026
   5    9   15   21      0.026
   5    9   15   35    179.974
  29    9   15   21    179.974
  29    9   15   35      0.026
   4   10   14   20      0.026
   4   10   14   34    179.974
  30   10   14   20    179.974
  30   10   14   34      0.026
   6   11   19   22      0.026
   6   11   19   39    179.974
  31   11   19   22    179.974
  31   11   19   39      0.026
   5   12   18   21      0.026
   5   12   18   38    179.974
  32   12   18   21    179.974
  32   12   18   38      0.026
   4   13   17   20      0.026
   4   13   17   37    179.974
  33   13   17   20    179.974
  33   13   17   37      0.026
  10   14   20   17      0.026
  10   14   20   40    179.974
  34   14   20   17    179.974
  34   14   20   40      0.026
   9   15   21   18      0.026
   9   15   21   41    179.974
  35   15   21   18    179.974
  35   15   21   41      0.026
   8   16   22   19      0.026
   8   16   22   42    179.974
  36   16   22   19    179.974
  36   16   22   42      0.026
  13   17   20   14      0.026
  13   17   20   40    179.974
  37   17   20   14    179.974
  37   17   20   40      0.026
  12   18   21   15      0.026
  12   18   21   41    179.974
  38   18   21   15    179.974
  38   18   21   41      0.026
  11   19   22   16      0.026
  11   19   22   42    179.974
  39   19   22   16    179.974
  39   19   22   42      0.026