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tris(2,3-dichloropropyl) phosphate
tris(2,3-dichloropropyl) phosphate ID: AN-42100
CAS:78-43-3
Supplier:AN PharmaTech Co Ltd

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SMILES:ClC(COP(=O)(OCC(Cl)CCl)OCC(Cl)CCl)CCl	6538
FORMULA: C9H15Cl6O4P
MASS: 430.9048
EXACT MASS: 427.8839117
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3     Cl   4     Cl   5     Cl   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    4.2427     0.0000 
  Cl   3    4.2427     6.0000     0.0000 
  Cl   4    4.1962     2.0000     7.2111     0.0000 
  Cl   5    6.1962     7.2112     2.0000     8.7178     0.0000 
  Cl   6    2.0000     6.1962     4.1962     6.1645     6.1645     0.0000 
   P   7    3.0000     3.0000     3.0000     4.3589     4.3590     4.3590 
   O   8    3.1623     4.0001     2.0000     5.2915     3.4641     4.0665 
   O   9    3.1623     2.0000     4.0000     3.4641     5.2915     4.8440 
   O  10    2.0000     3.1623     3.1623     4.0664     4.8441     3.4641 
   O  11    4.0000     3.1623     3.1623     4.8439     4.0665     5.2915 
   C  12    4.1469     4.5826     1.7320     6.0828     2.6458     4.8716 
   C  13    2.6084     1.7321     4.5826     2.6458     6.0828     4.5021 
   C  14    1.7320     4.1469     2.6084     4.8716     4.5021     2.6458 
   C  15    1.0000     4.6040     3.2870     4.9262     5.2662     1.7321 
   C  16    3.2870     1.0000     5.5678     1.7320     7.0001     5.2662 
   C  17    4.6040     5.5678     1.0000     7.0000     1.7321     4.9263 
   C  18    1.7320     5.6029     3.2570     5.8706     5.2475     1.0001 
   C  19    5.6029     6.2450     1.7320     7.8102     1.0001     5.8707 
   C  20    3.2570     1.7320     6.2450     1.0000     7.8103     5.2475 
   H  21    2.1296     2.3452     4.0630     3.1512     5.6638     3.9443 
   H  22    4.1800     4.0630     2.3451     5.6637     3.1513     5.1430 
   H  23    4.7565     4.8385     2.0295     6.4607     2.4060     5.4781 
   H  24    2.2147     2.0296     4.8384     2.4060     6.4607     4.1858 
   H  25    2.3451     4.1801     2.1296     5.1431     3.9443     3.1512 
   H  26    2.0296     4.7566     2.2148     5.4781     4.1859     2.4060 
   H  27    4.9679     6.1810     0.8743     7.5792     1.2347     5.0601 
   H  28    3.4540     0.8743     5.2004     2.2901     6.5242     5.3720 
   H  29    0.8743     4.9680     3.7800     5.0601     5.7763     1.2347 
   H  30    2.6379     2.0296     5.7556     1.5968     7.3957     4.6308 
   H  31    3.1764     2.3451     6.5415     1.0813     8.1928     5.1156 
   H  32    5.5035     5.7557     2.0295     7.3957     1.5968     5.9835 
   H  33    6.1808     6.5416     2.3451     8.1928     1.0812     6.4902 
   H  34    2.0296     5.5035     2.6379     5.9835     4.6309     1.5968 
   H  35    2.3452     6.1808     3.1765     6.4902     5.1157     1.0813 

              P   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   P   7    0.0000 
   O   8    1.0001     0.0000 
   O   9    1.0000     2.0000     0.0000 
   O  10    1.0001     1.4143     1.4143     0.0000 
   O  11    1.0000     1.4142     1.4142     2.0000     0.0000 
   C  12    1.7321     1.0000     2.6458     2.3942     1.5060     0.0000 
   C  13    1.7320     2.6458     1.0000     1.5060     2.3941     3.4641 
   C  14    1.7321     1.5061     2.3942     1.0000     2.6458     2.4496 
   C  15    2.6458     2.5036     3.1196     1.7320     3.6055     3.4253 
   C  16    2.6458     3.6056     1.7321     2.5036     3.1196     4.3590 
   C  17    2.6458     1.7320     3.6055     3.1197     2.5036     1.0000 
   C  18    3.4641     3.0880     4.0576     2.6457     4.3589     3.8730 
   C  19    3.4641     2.6457     4.3589     4.0576     3.0880     1.7320 
   C  20    3.4641     4.3590     2.6458     3.0880     4.0576     5.1962 
   H  21    1.4156     2.1997     1.0813     0.9207     2.2716     3.1022 
   H  22    1.4155     1.0812     2.1996     2.2716     0.9207     0.6200 
   H  23    2.1829     1.5967     2.9967     2.9527     1.6768     0.6199 
   H  24    2.1828     2.9967     1.5967     1.6767     2.9526     3.8917 
   H  25    1.4157     0.9208     2.2716     1.0813     2.1997     1.8327 
   H  26    2.1829     1.6768     2.9527     1.5967     2.9967     2.4738 
   H  27    3.2380     2.2900     4.2100     3.6354     3.1229     1.6199 
   H  28    2.2146     3.2070     1.2347     2.2905     2.5617     3.8787 
   H  29    3.2380     3.1230     3.6355     2.2901     4.2101     4.0362 
   H  30    3.1021     3.9317     2.4059     2.5951     3.8093     4.8211 
   H  31    3.8917     4.7288     3.1512     3.3853     4.5641     5.6148 
   H  32    3.1022     2.4059     3.9317     3.8094     2.5952     1.4155 
   H  33    3.8918     3.1512     4.7288     4.5641     3.3854     2.1829 
   H  34    3.1022     2.5952     3.8094     2.4059     3.9317     3.3133 
   H  35    3.8918     3.3854     4.5641     3.1512     4.7288     4.0621 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.4495     0.0000 
   C  15    2.8754     1.0000     0.0000 
   C  16    1.0001     3.4253     3.7417     0.0000 
   C  17    4.3589     2.8754     3.7417     5.2915     0.0000 
   C  18    3.8730     1.7320     1.0000     4.7396     3.9416     0.0000 
   C  19    5.1961     3.8730     4.7396     6.0828     1.0000     4.8990 
   C  20    1.7321     3.8730     3.9416     1.0000     6.0828     4.8990 
   H  21    0.6200     1.8326     2.2808     1.5968     3.9317     3.2731 
   H  22    3.1021     2.5786     3.5784     3.9317     1.5968     4.1586 
   H  23    3.8917     3.0676     4.0452     4.7288     1.0812     4.4783 
   H  24    0.6200     2.4737     2.6770     1.0813     4.7287     3.6707 
   H  25    2.5786     0.6200     1.5967     3.5786     2.2809     2.1828 
   H  26    3.0676     0.6200     1.0813     4.0452     2.6770     1.4156 
   H  27    4.9339     3.2678     4.0510     5.8809     0.6200     4.1076 
   H  28    0.8743     3.2727     3.7486     0.6201     4.8399     4.7451 
   H  29    3.2679     1.6200     0.6201     4.0511     4.3080     0.8743 
   H  30    1.4156     3.3132     3.3301     1.0812     5.6637     4.2816 
   H  31    2.1829     4.0620     3.9768     1.5967     6.4607     4.8841 
   H  32    4.8210     3.7774     4.7071     5.6638     1.0812     4.9914 
   H  33    5.6148     4.4487     5.3363     6.4608     1.5968     5.5169 
   H  34    3.7774     1.4156     1.0813     4.7072     3.3301     0.6200 
   H  35    4.4487     2.1829     1.5968     5.3364     3.9768     0.6201 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.9282     0.0000 
   H  21    4.8211     2.1829     0.0000 
   H  22    2.1829     4.8210     2.8311     0.0000 
   H  23    1.4155     5.6148     3.5920     0.7971     0.0000 
   H  24    5.6147     1.4157     0.7970     3.5919     4.3657     0.0000 
   H  25    3.2731     4.1587     2.0020     2.0019     2.4519     2.7433 
   H  26    3.6707     4.4784     2.4519     2.7433     3.0870     3.0870 
   H  27    0.8743     6.6486     4.4810     2.2128     1.6309     5.2761 
   H  28    5.5843     1.6200     1.4767     3.4111     4.2051     1.2869 
   H  29    5.3006     4.1077     2.7111     4.1984     4.6561     2.9698 
   H  30    6.5469     0.6201     1.7320     4.5004     5.2822     0.9350 
   H  31    7.3421     0.6200     2.5291     5.2822     6.0680     1.7321 
   H  32    0.6199     6.5469     4.5005     1.7321     0.9350     5.2822 
   H  33    0.6200     7.3422     5.2823     2.5292     1.7321     6.0680 
   H  34    4.2817     4.9914     3.1594     3.6431     3.9085     3.6742 
   H  35    4.8842     5.5170     3.8402     4.4217     4.6428     4.2738 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    2.7110     2.9698     0.0000 
   H  28    3.3207     3.8832     5.4428     0.0000 
   H  29    2.2128     1.6310     4.5792     4.1387     0.0000 
   H  30    3.6431     3.9085     6.2095     1.6310     3.4876     0.0000 
   H  31    4.4218     4.6428     7.0056     2.2128     4.0490     0.7971 
   H  32    3.1594     3.6742     1.2868     5.1376     5.2964     6.2042 
   H  33    3.8402     4.2738     1.4767     5.9333     5.9048     6.9930 
   H  34    1.7320     0.9350     3.4876     4.6316     1.2869     4.3871 
   H  35    2.5291     1.7321     4.0490     5.3166     1.4767     4.9002 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    6.9930     0.0000 
   H  33    7.7835     0.7971     0.0000 
   H  34    5.0523     4.3871     4.9002     0.0000 
   H  35    5.5038     5.0523     5.5038     0.7971     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1181734962
  Cl   2   -0.1181734962
  Cl   3   -0.1181734962
  Cl   4   -0.1238409795
  Cl   5   -0.1238409795
  Cl   6   -0.1238409795
   P   7    0.4776018557
   O   8   -0.2850371184
   O   9   -0.2850371184
   O  10   -0.2850371184
   O  11   -0.2271247862
   C  12    0.0763937283
   C  13    0.0763937283
   C  14    0.0763937283
   C  15    0.0711747234
   C  16    0.0711747234
   C  17    0.0711747234
   C  18    0.0410003033
   C  19    0.0410003033
   C  20    0.0410003033
   H  21    0.0580445176
   H  22    0.0580445176
   H  23    0.0580445176
   H  24    0.0580445176
   H  25    0.0580445176
   H  26    0.0580445176
   H  27    0.0499878663
   H  28    0.0499878663
   H  29    0.0499878663
   H  30    0.0444567906
   H  31    0.0444567906
   H  32    0.0444567906
   H  33    0.0444567906
   H  34    0.0444567906
   H  35    0.0444567906


BOND ANGLES
   8    7    9   O3    P   O3    179.974
   8    7   10   O3    P   O3     90.000
   8    7   11   O3    P   O2     89.997
   9    7   10   O3    P   O3     90.003
   9    7   11   O3    P   O2     90.000
  10    7   11   O3    P   O2    179.974
   7    8   12    P   O3   C3    120.001
   7    9   13    P   O3   C3    119.999
   7   10   14    P   O3   C3    120.001
   8   12   17   O3   C3   C3    119.999
   8   12   22   O3   C3   HC     79.993
   8   12   23   O3   C3   HC    160.002
  17   12   22   C3   C3   HC    160.009
  17   12   23   C3   C3   HC     80.000
  22   12   23   HC   C3   HC     80.009
   9   13   16   O3   C3   C3    120.001
   9   13   21   O3   C3   HC     80.006
   9   13   24   O3   C3   HC    159.996
  16   13   21   C3   C3   HC    159.993
  16   13   24   C3   C3   HC     80.003
  21   13   24   HC   C3   HC     79.990
  10   14   15   O3   C3   C3    119.999
  10   14   25   O3   C3   HC     80.006
  10   14   26   O3   C3   HC    159.996
  15   14   25   C3   C3   HC    159.996
  15   14   26   C3   C3   HC     80.006
  25   14   26   HC   C3   HC     79.990
   1   15   14   Cl   C3   C3    120.001
   1   15   18   Cl   C3   C3    120.001
   1   15   29   Cl   C3   HC     60.003
  14   15   18   C3   C3   C3    119.999
  14   15   29   C3   C3   HC    179.974
  18   15   29   C3   C3   HC     59.998
   2   16   13   Cl   C3   C3    119.998
   2   16   20   Cl   C3   C3    120.001
   2   16   28   Cl   C3   HC     60.003
  13   16   20   C3   C3   C3    120.001
  13   16   28   C3   C3   HC     59.995
  20   16   28   C3   C3   HC    179.974
   3   17   12   Cl   C3   C3    120.001
   3   17   19   Cl   C3   C3    120.001
   3   17   27   Cl   C3   HC     59.998
  12   17   19   C3   C3   C3    119.999
  12   17   27   C3   C3   HC    179.974
  19   17   27   C3   C3   HC     60.002
   6   18   15   Cl   C3   C3    120.001
   6   18   34   Cl   C3   HC    159.993
   6   18   35   Cl   C3   HC     79.996
  15   18   34   C3   C3   HC     80.006
  15   18   35   C3   C3   HC    160.003
  34   18   35   HC   C3   HC     79.997
   5   19   17   Cl   C3   C3    120.001
   5   19   32   Cl   C3   HC    159.999
   5   19   33   Cl   C3   HC     79.990
  17   19   32   C3   C3   HC     80.000
  17   19   33   C3   C3   HC    160.009
  32   19   33   HC   C3   HC     80.009
   4   20   16   Cl   C3   C3    119.999
   4   20   30   Cl   C3   HC    160.003
   4   20   31   Cl   C3   HC     80.006
  16   20   30   C3   C3   HC     79.999
  16   20   31   C3   C3   HC    159.996
  30   20   31   HC   C3   HC     79.997


TORSION ANGLES
   9    7    8   12      0.026
  10    7    8   12    179.974
  11    7    8   12      0.026
   8    7    9   13    179.974
  10    7    9   13      0.026
  11    7    9   13    179.974
   8    7   10   14      0.026
   9    7   10   14    179.974
  11    7   10   14      0.026
   7    8   12   17    179.974
   7    8   12   22      0.026
   7    8   12   23      0.026
   7    9   13   16    179.974
   7    9   13   21      0.026
   7    9   13   24      0.026
   7   10   14   15    179.974
   7   10   14   25      0.026
   7   10   14   26      0.026
   8   12   17    3      0.026
   8   12   17   19    179.974
   8   12   17   27      0.026
  22   12   17    3    179.974
  22   12   17   19      0.026
  22   12   17   27    179.974
  23   12   17    3    179.974
  23   12   17   19      0.026
  23   12   17   27    179.974
   9   13   16    2      0.026
   9   13   16   20    179.974
   9   13   16   28      0.026
  21   13   16    2    179.974
  21   13   16   20      0.026
  21   13   16   28    179.974
  24   13   16    2    179.974
  24   13   16   20      0.026
  24   13   16   28    179.974
  10   14   15    1      0.026
  10   14   15   18    179.974
  10   14   15   29    179.974
  25   14   15    1    179.974
  25   14   15   18      0.026
  25   14   15   29      0.026
  26   14   15    1    179.974
  26   14   15   18      0.026
  26   14   15   29      0.026
   1   15   18    6      0.026
   1   15   18   34    179.974
   1   15   18   35    179.974
  14   15   18    6    179.974
  14   15   18   34      0.026
  14   15   18   35      0.026
  29   15   18    6      0.026
  29   15   18   34    179.974
  29   15   18   35    179.974
   2   16   20    4      0.026
   2   16   20   30    179.974
   2   16   20   31    179.974
  13   16   20    4    179.974
  13   16   20   30      0.026
  13   16   20   31      0.026
  28   16   20    4    179.974
  28   16   20   30      0.026
  28   16   20   31      0.026
   3   17   19    5      0.026
   3   17   19   32    179.974
   3   17   19   33    179.974
  12   17   19    5    179.974
  12   17   19   32      0.026
  12   17   19   33      0.026
  27   17   19    5      0.026
  27   17   19   32    179.974
  27   17   19   33    179.974


CHIRAL ATOMS
  27   17   19   33    179.974
  27   17   19   33    179.974
  27   17   19   33    179.974