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isopropyl dihydrogen phosphate
isopropyl dihydrogen phosphate ID: AN-19770
CAS:1623-24-1
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OC(C)C)(O)O	15391
FORMULA: C3H9O4P
MASS: 140.0749
EXACT MASS: 140.0238454
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    1.0001     2.0000     0.0000 
   O   4    1.0000     1.4142     1.4142     0.0000 
   O   5    1.0000     1.4142     1.4143     2.0000     0.0000 
   C   6    1.7320     1.0000     2.6458     2.3941     1.5059     0.0000 
   C   7    2.6457     1.7320     3.6055     3.1195     2.5035     1.0000 
   C   8    2.0000     1.7320     2.6458     2.9093     1.2393     1.0000 
   H   9    1.8396     0.8743     2.8292     2.2455     1.9303     0.6200 
   H  10    2.9082     2.1114     3.8024     3.5256     2.5467     1.1766 
   H  11    3.2380     2.2901     4.2101     3.6354     3.1229     1.6200 
   H  12    2.5120     1.5200     3.5087     2.7932     2.6112     1.1766 
   H  13    1.4955     1.5200     2.0403     2.4659     0.6265     1.1766 
   H  14    2.3715     2.2901     2.8292     3.3410     1.4444     1.6200 
   H  15    2.5558     2.1114     3.2567     3.4082     1.8568     1.1766 
   H  16    1.4158     1.3894     2.0195     0.6201     2.3716     2.3796 
   H  17    1.4158     2.3716     0.6200     1.3894     2.0195     3.1408 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   H   9    0.8743     1.6200     0.0000 
   H  10    0.6200     1.5200     1.3470     0.0000 
   H  11    0.6201     2.2901     1.4158     0.8768     0.0000 
   H  12    0.6201     2.1115     0.6950     1.2400     0.8769     0.0000 
   H  13    2.1114     0.6200     1.7346     2.0379     2.7145     2.3521 
   H  14    2.2901     0.6200     2.2400     1.9721     2.8059     2.7146 
   H  15    1.5200     0.6200     1.7346     1.1121     1.9721     2.0380 
   H  16    2.9306     3.0771     2.0754     3.4163     3.3775     2.5049 
   H  17    4.0601     3.2380     3.2380     4.3137     4.6469     3.8896 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.2400     0.8768     0.0000 
   H  16    2.7331     3.5823     3.4980     0.0000 
   H  17    2.6422     3.4457     3.8414     2.0023     0.0000 



ATOMIC CHARGES
   P   1    0.4726078349
   O   2   -0.2840158459
   O   3   -0.3025923654
   O   4   -0.3025923654
   O   5   -0.2275119437
   C   6    0.0644839392
   C   7   -0.0383818111
   C   8   -0.0383818111
   H   9    0.0596068177
   H  10    0.0254541684
   H  11    0.0254541684
   H  12    0.0254541684
   H  13    0.0254541684
   H  14    0.0254541684
   H  15    0.0254541684
   H  16    0.2220262703
   H  17    0.2220262703


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     89.997
   3    1    5   O3    P   O2     90.003
   4    1    5   O3    P   O2    179.974
   1    2    6    P   O3   C3    119.999
   1    3   17    P   O3   HO    120.000
   1    4   16    P   O3   HO    120.002
   2    6    7   O3   C3   C3    119.999
   2    6    8   O3   C3   C3    120.001
   2    6    9   O3   C3   HC     59.999
   7    6    8   C3   C3   C3    120.001
   7    6    9   C3   C3   HC     59.999
   8    6    9   C3   C3   HC    179.974
   6    7   10   C3   C3   HC     90.001
   6    7   11   C3   C3   HC    179.974
   6    7   12   C3   C3   HC     90.004
  10    7   11   HC   C3   HC     89.995
  10    7   12   HC   C3   HC    179.974
  11    7   12   HC   C3   HC     90.000
   6    8   13   C3   C3   HC     90.000
   6    8   14   C3   C3   HC    179.974
   6    8   15   C3   C3   HC     90.000
  13    8   14   HC   C3   HC     90.000
  13    8   15   HC   C3   HC    179.974
  14    8   15   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2    6    179.974
   4    1    2    6    179.974
   5    1    2    6      0.026
   2    1    3   17      0.026
   4    1    3   17      0.026
   5    1    3   17    179.974
   2    1    4   16      0.026
   3    1    4   16    179.974
   5    1    4   16      0.026
   1    2    6    7    179.974
   1    2    6    8      0.026
   1    2    6    9    179.974
   2    6    7   10    179.974
   2    6    7   11    179.974
   2    6    7   12      0.026
   8    6    7   10      0.026
   8    6    7   11      0.026
   8    6    7   12    179.974
   9    6    7   10    179.974
   9    6    7   11    179.974
   9    6    7   12      0.026
   2    6    8   13      0.026
   2    6    8   14    180.000
   2    6    8   15    179.974
   7    6    8   13    179.974
   7    6    8   14    180.000
   7    6    8   15      0.026
   9    6    8   13    180.000
   9    6    8   14    180.000
   9    6    8   15    180.000