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3,3,3-Triphenylpropionic acid
3,3,3-Triphenylpropionic acid ID: API-42771
CAS:900-91-4
Supplier:APIchem

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SMILES:OC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1	ChemMol.com
FORMULA: C21H18O2
MASS: 302.3664
EXACT MASS: 302.1306798
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    2.7225     2.4954     0.0000 
   C   4    1.7321     1.7321     1.0000     0.0000 
   C   5    2.7947     3.1433     1.0000     1.4142     0.0000 
   C   6    3.0022     2.1385     1.0000     1.4142     2.0000     0.0000 
   C   7    3.7180     3.3843     1.0000     2.0000     1.4142     1.4142 
   C   8    4.2436     4.2267     1.7320     2.6457     1.5060     2.3942 
   C   9    4.0001     2.9844     1.7320     2.3942     2.6457     1.0000 
   C  10    2.1960     3.0898     1.7321     1.5060     1.0001     2.6458 
   C  11    4.3647     3.6427     1.7320     2.6457     2.3942     1.5060 
   C  12    2.5744     1.2593     1.7321     1.5060     2.6458     1.0001 
   C  13    3.7677     4.1070     1.7320     2.3942     1.0000     2.6457 
   C  14    1.0000     1.0000     1.9697     1.0001     2.3588     2.0484 
   C  15    2.8672     4.0249     2.6458     2.5036     1.7321     3.6056 
   C  16    4.5390     3.2021     2.6457     3.1196     3.6055     1.7320 
   C  17    5.2364     5.1080     2.6457     3.6055     2.5036     3.1196 
   C  18    4.1945     4.8499     2.6457     3.1196     1.7320     3.6055 
   C  19    3.3510     1.7124     2.6458     2.5036     3.6056     1.7321 
   C  20    5.3350     4.6364     2.6457     3.6055     3.1196     2.5036 
   C  21    3.8219     4.8154     3.0000     3.1623     2.0000     4.0000 
   C  22    4.2681     2.6956     3.0000     3.1623     4.0000     2.0000 
   C  23    5.7137     5.2827     3.0000     4.0000     3.1623     3.1623 
   H  24    1.2891     1.9062     1.4951     0.6200     1.5276     2.0341 
   H  25    2.0295     1.4156     1.0813     0.6200     1.8413     0.9737 
   H  26    4.0487     4.2854     1.8397     2.6009     1.2564     2.6815 
   H  27    4.3708     3.5190     1.8396     2.6814     2.6008     1.4157 
   H  28    1.5773     2.6151     1.8397     1.2564     1.4158     2.6009 
   H  29    4.2521     3.3043     1.8397     2.6009     2.6815     1.2564 
   H  30    1.9798     0.7235     1.8397     1.2564     2.6009     1.4158 
   H  31    4.2038     4.3242     1.8396     2.6814     1.4157     2.6008 
   H  32    2.8273     4.1974     3.1408     2.8388     2.2901     4.0601 
   H  33    5.1535     3.8163     3.1407     3.6973     4.0601     2.2900 
   H  34    5.6248     5.6295     3.1408     4.0601     2.8388     3.6974 
   H  35    4.8143     5.4293     3.1407     3.6973     2.2900     4.0601 
   H  36    3.3726     1.6446     3.1408     2.8388     4.0601     2.2901 
   H  37    5.7730     4.9240     3.1408     4.0601     3.6974     2.8388 
   H  38    4.2823     5.3793     3.6200     3.7556     2.6200     4.6200 
   H  39    4.7638     3.1185     3.6200     3.7556     4.6200     2.6200 
   H  40    6.3329     5.8849     3.6200     4.6200     3.7556     3.7556 
   H  41    0.6200     1.8396     3.2896     2.2901     3.4123     3.4639 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.5060     2.4495     0.0000 
   C  10    2.3942     2.4496     3.4641     0.0000 
   C  11    1.0000     1.7320     0.8966     3.3461     0.0000 
   C  12    2.3942     3.3461     1.7321     3.0000     2.4496     0.0000 
   C  13    1.5060     0.8966     3.0000     1.7321     2.4495     3.4641 
   C  14    2.9596     3.6457     3.0354     2.1321     3.4795     1.5792 
   C  15    3.1197     2.8755     4.3589     1.0000     4.1144     4.0000 
   C  16    2.5036     3.4252     1.0000     4.3589     1.7527     2.0000 
   C  17    1.7320     1.0000     2.8754     3.4253     2.0000     4.1144 
   C  18    2.5036     1.7527     4.0000     2.0000     3.4252     4.3589 
   C  19    3.1197     4.1144     2.0000     4.0000     2.8755     1.0000 
   C  20    1.7320     2.0000     1.7527     4.1144     1.0000     3.4253 
   C  21    3.1623     2.6084     4.5826     1.7321     4.1468     4.5826 
   C  22    3.1623     4.1468     1.7320     4.5826     2.6084     1.7321 
   C  23    2.0000     1.7320     2.6084     4.1469     1.7320     4.1469 
   H  24    2.4671     2.9548     3.0095     1.1888     3.2083     2.0296 
   H  25    1.9885     2.8114     1.9705     2.1108     2.4060     0.8898 
   H  26    1.4158     0.6201     2.9210     2.0584     2.2901     3.5574 
   H  27    1.2564     2.0583     0.6200     3.5192     0.3382     2.2901 
   H  28    2.6815     2.9210     3.5192     0.6200     3.5573     2.7431 
   H  29    1.4158     2.2901     0.3382     3.5574     0.6201     2.0584 
   H  30    2.6815     3.5573     2.2901     2.7431     2.9210     0.6200 
   H  31    1.2564     0.3382     2.7431     2.2901     2.0583     3.5192 
   H  32    3.6974     3.4938     4.8708     1.4158     4.6841     4.3433 
   H  33    2.8387     3.6773     1.4158     4.8708     1.9464     2.6200 
   H  34    2.2901     1.4158     3.4938     3.6774     2.6200     4.6841 
   H  35    2.8387     1.9464     4.3433     2.6200     3.6773     4.8708 
   H  36    3.6974     4.6841     2.6200     4.3433     3.4938     1.4158 
   H  37    2.2901     2.6200     1.9464     4.6841     1.4158     3.6774 
   H  38    3.7556     3.1360     5.1927     2.2901     4.7301     5.1927 
   H  39    3.7556     4.7301     2.2901     5.1927     3.1360     2.2901 
   H  40    2.6200     2.2901     3.1360     4.7302     2.2901     4.7302 
   H  41    4.2893     4.8511     4.4478     2.8034     4.8826     2.8968 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.3564     0.0000 
   C  15    2.0000     3.0381     0.0000 
   C  16    4.0000     3.5397     5.2915     0.0000 
   C  17    1.7527     4.6012     3.7417     3.7416     0.0000 
   C  18    1.0000     3.9937     1.7321     5.0000     2.3108     0.0000 
   C  19    4.3589     2.4104     5.0000     1.7321     4.7603     5.2915 
   C  20    2.8754     4.4706     4.7603     2.3108     1.7320     3.7416 
   C  21    1.7320     3.8642     1.0001     5.5678     3.2869     1.0000 
   C  22    4.5826     3.2906     5.5678     1.0000     4.6039     5.5678 
   C  23    2.6084     4.9516     4.6040     3.2869     1.0000     3.2869 
   H  24    2.5202     0.9452     2.1240     3.7362     3.9474     3.0740 
   H  25    2.7471     1.0813     3.1107     2.5810     3.6998     3.5732 
   H  26    0.3382     3.5834     2.3304     3.9164     1.4158     1.1438 
   H  27    2.7431     3.4486     4.3318     1.4158     2.3304     3.7289 
   H  28    2.2901     1.6233     1.4158     4.3318     3.9164     2.6200 
   H  29    2.9210     3.3047     4.4115     1.1438     2.6200     3.9164 
   H  30    3.5192     1.0036     3.7289     2.6200     4.4114     4.3318 
   H  31    0.6200     3.6770     2.6200     3.7289     1.1439     1.4158 
   H  32    2.6200     3.1974     0.6200     5.7745     4.3603     2.2901 
   H  33    4.3433     4.1551     5.7745     0.6200     3.8362     5.3371 
   H  34    1.9464     5.0602     3.8363     4.3603     0.6201     2.2322 
   H  35    1.4158     4.5944     2.2901     5.3371     2.2322     0.6200 
   H  36    4.8708     2.5257     5.3371     2.2901     5.3616     5.7745 
   H  37    3.4938     4.8669     5.3616     2.2322     2.2901     4.3603 
   H  38    2.2901     4.4114     1.4158     6.1810     3.7195     1.4158 
   H  39    5.1927     3.8090     6.1810     1.4158     5.1356     6.1810 
   H  40    3.1360     5.5703     5.1357     3.7195     1.4158     3.7195 
   H  41    4.3876     1.4157     3.4179     4.8949     5.8404     4.8035 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.7417     0.0000 
   C  21    5.5678     4.6039     0.0000 
   C  22    1.0001     3.2869     6.0000     0.0000 
   C  23    4.6040     1.0000     4.2426     4.2426     0.0000 
   H  24    3.0036     4.1405     2.9205     3.7338     4.4484     0.0000 
   H  25    1.8896     3.4020     3.7192     2.5506     3.9400     1.1879 
   H  26    4.4115     2.6200     1.9916     4.5610     2.2901     2.7834 
   H  27    2.6200     1.1439     4.4186     2.2900     1.9917     3.2700 
   H  28    3.7289     4.4114     2.2901     4.4187     4.5610     0.7393 
   H  29    2.3304     1.4158     4.5610     1.9916     2.2901     3.2060 
   H  30    1.4158     3.9164     4.4187     2.2901     4.5610     1.6412 
   H  31    4.3318     2.3304     2.2900     4.4186     1.9917     2.9233 
   H  32    5.3371     5.3616     1.4158     5.9770     5.2233     2.3591 
   H  33    2.2901     2.2322     5.9770     1.4157     3.2322     4.3167 
   H  34    5.3616     2.2901     3.2321     5.2233     1.4158     4.3412 
   H  35    5.7745     3.8362     1.4157     5.9770     3.2322     3.6830 
   H  36    0.6200     4.3603     5.9770     1.4158     5.2233     3.2611 
   H  37    3.8363     0.6201     5.2233     3.2321     1.4158     4.6235 
   H  38    6.1810     5.1356     0.6200     6.6200     4.7015     3.4749 
   H  39    1.4158     3.7195     6.6200     0.6200     4.7015     4.3134 
   H  40    5.1357     1.4158     4.7015     4.7015     0.6200     5.0656 
   H  41    3.5453     5.8666     4.3920     4.5115     6.2890     1.8978 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8967     0.0000 
   H  27    2.3673     2.6017     0.0000 
   H  28    1.8716     2.6017     3.6793     0.0000 
   H  29    2.2281     2.8060     0.3012     3.6671     0.0000 
   H  30    0.7723     3.6671     2.8059     2.3800     2.6017     0.0000 
   H  31    2.9173     0.3012     2.3800     2.8059     2.6017     3.6793 
   H  32    3.4585     2.9501     4.8860     1.6200     4.9470     4.0000 
   H  33    3.1790     4.2184     1.6200     4.8860     1.4230     3.2400 
   H  34    4.2145     1.6200     2.9502     4.2184     3.2401     4.9470 
   H  35    4.1193     1.4230     4.0000     3.2400     4.2184     4.8860 
   H  36    2.2579     4.9470     3.2400     4.0000     2.9501     1.6200 
   H  37    3.7862     3.2401     1.4231     4.9470     1.6200     4.2184 
   H  38    4.3237     2.5162     5.0104     2.8059     5.1620     5.0104 
   H  39    3.1389     5.1620     2.8059     5.0104     2.5162     2.8059 
   H  40    4.5535     2.8059     2.5163     5.1620     2.8059     5.1620 
   H  41    2.4960     4.6673     4.8624     2.1835     4.7203     2.2781 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.2400     0.0000 
   H  33    4.0000     6.2815     0.0000 
   H  34    1.4231     4.4417     4.4418     0.0000 
   H  35    1.6200     2.8059     5.6200     1.9899     0.0000 
   H  36    4.8860     5.6200     2.8059     5.9581     6.2815     0.0000 
   H  37    2.9502     5.9581     1.9899     2.8060     4.4418     4.4417 
   H  38    2.8059     1.6200     6.5813     3.5793     1.6199     6.5813 
   H  39    5.0104     6.5813     1.6199     5.7556     6.5813     1.6200 
   H  40    2.5163     5.7556     3.5793     1.6200     3.5793     5.7556 
   H  41    4.8188     3.3106     5.5146     6.2384     5.4234     3.4579 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    5.7556     0.0000 
   H  39    3.5793     7.2400     0.0000 
   H  40    1.6200     5.1195     5.1195     0.0000 
   H  41    6.2782     4.8253     4.9566     6.9090     0.0000 



ATOMIC CHARGES
   O   1   -0.4805764128
   O   2   -0.2509665300
   C   3    0.0554737633
   C   4    0.0623970549
   C   5   -0.0320175042
   C   6   -0.0320175042
   C   7   -0.0320175042
   C   8   -0.0573896099
   C   9   -0.0573896099
   C  10   -0.0573896099
   C  11   -0.0573896099
   C  12   -0.0573896099
   C  13   -0.0573896099
   C  14    0.3061913056
   C  15   -0.0614639680
   C  16   -0.0614639680
   C  17   -0.0614639680
   C  18   -0.0614639680
   C  19   -0.0614639680
   C  20   -0.0614639680
   C  21   -0.0617407767
   C  22   -0.0617407767
   C  23   -0.0617407767
   H  24    0.0392749976
   H  25    0.0392749976
   H  26    0.0620664762
   H  27    0.0620664762
   H  28    0.0620664762
   H  29    0.0620664762
   H  30    0.0620664762
   H  31    0.0620664762
   H  32    0.0617669059
   H  33    0.0617669059
   H  34    0.0617669059
   H  35    0.0617669059
   H  36    0.0617669059
   H  37    0.0617669059
   H  38    0.0617583591
   H  39    0.0617583591
   H  40    0.0617583591
   H  41    0.2950517637


BOND ANGLES
  14    1   41   C2   O3   HO    119.993
   4    3    5   C3   C3  Car     90.000
   4    3    6   C3   C3  Car     90.000
   4    3    7   C3   C3  Car    179.974
   5    3    6  Car   C3  Car    179.974
   5    3    7  Car   C3  Car     90.000
   6    3    7  Car   C3  Car     90.000
   3    4   14   C3   C3   C2    160.003
   3    4   24   C3   C3   HC    133.334
   3    4   25   C3   C3   HC     80.006
  14    4   24   C2   C3   HC     66.663
  14    4   25   C2   C3   HC     79.997
  24    4   25   HC   C3   HC    146.660
   3    5   10   C3  Car  Car    119.998
   3    5   13   C3  Car  Car    120.001
  10    5   13  Car  Car  Car    120.001
   3    6    9   C3  Car  Car    120.001
   3    6   12   C3  Car  Car    119.998
   9    6   12  Car  Car  Car    120.001
   3    7    8   C3  Car  Car    120.001
   3    7   11   C3  Car  Car    120.001
   8    7   11  Car  Car  Car    119.999
   7    8   17  Car  Car  Car    120.001
   7    8   26  Car  Car   HC    120.002
  17    8   26  Car  Car   HC    119.997
   6    9   16  Car  Car  Car    120.001
   6    9   27  Car  Car   HC    119.998
  16    9   27  Car  Car   HC    120.002
   5   10   15  Car  Car  Car    119.998
   5   10   28  Car  Car   HC    120.000
  15   10   28  Car  Car   HC    120.002
   7   11   20  Car  Car  Car    120.001
   7   11   29  Car  Car   HC    120.002
  20   11   29  Car  Car   HC    119.997
   6   12   19  Car  Car  Car    119.998
   6   12   30  Car  Car   HC    120.000
  19   12   30  Car  Car   HC    120.002
   5   13   18  Car  Car  Car    120.001
   5   13   31  Car  Car   HC    119.998
  18   13   31  Car  Car   HC    120.002
   1   14    2   O3   C2   O2    120.005
   1   14    4   O3   C2   C3    120.001
   2   14    4   O2   C2   C3    119.994
  10   15   21  Car  Car  Car    119.998
  10   15   32  Car  Car   HC    120.002
  21   15   32  Car  Car   HC    120.000
   9   16   22  Car  Car  Car    120.001
   9   16   33  Car  Car   HC    120.002
  22   16   33  Car  Car   HC    119.998
   8   17   23  Car  Car  Car    120.001
   8   17   34  Car  Car   HC    119.997
  23   17   34  Car  Car   HC    120.002
  13   18   21  Car  Car  Car    120.001
  13   18   35  Car  Car   HC    120.002
  21   18   35  Car  Car   HC    119.998
  12   19   22  Car  Car  Car    119.998
  12   19   36  Car  Car   HC    120.002
  22   19   36  Car  Car   HC    120.000
  11   20   23  Car  Car  Car    120.001
  11   20   37  Car  Car   HC    119.997
  23   20   37  Car  Car   HC    120.002
  15   21   18  Car  Car  Car    120.001
  15   21   38  Car  Car   HC    119.998
  18   21   38  Car  Car   HC    120.001
  16   22   19  Car  Car  Car    120.001
  16   22   39  Car  Car   HC    120.001
  19   22   39  Car  Car   HC    119.998
  17   23   20  Car  Car  Car    119.999
  17   23   40  Car  Car   HC    120.001
  20   23   40  Car  Car   HC    120.001


TORSION ANGLES
  41    1   14    2      0.026
  41    1   14    4    179.974
   5    3    4   14    179.974
   5    3    4   24      0.026
   5    3    4   25    179.974
   6    3    4   14      0.026
   6    3    4   24    179.974
   6    3    4   25      0.026
   7    3    4   14    180.000
   7    3    4   24    180.000
   7    3    4   25    180.000
   4    3    5   10      0.026
   4    3    5   13    179.974
   6    3    5   10    180.000
   6    3    5   13    180.000
   7    3    5   10    179.974
   7    3    5   13      0.026
   4    3    6    9    179.974
   4    3    6   12      0.026
   5    3    6    9    180.000
   5    3    6   12    180.000
   7    3    6    9      0.026
   7    3    6   12    179.974
   4    3    7    8    180.000
   4    3    7   11    180.000
   5    3    7    8      0.026
   5    3    7   11    179.974
   6    3    7    8    179.974
   6    3    7   11      0.026
   3    4   14    1    179.974
   3    4   14    2      0.026
  24    4   14    1      0.026
  24    4   14    2    179.974
  25    4   14    1    179.974
  25    4   14    2      0.026
   3    5   10   15    179.974
   3    5   10   28      0.026
  13    5   10   15      0.026
  13    5   10   28    179.974
   3    5   13   18    179.974
   3    5   13   31      0.026
  10    5   13   18      0.026
  10    5   13   31    179.974
   3    6    9   16    179.974
   3    6    9   27      0.026
  12    6    9   16      0.026
  12    6    9   27    179.974
   3    6   12   19    179.974
   3    6   12   30      0.026
   9    6   12   19      0.026
   9    6   12   30    179.974
   3    7    8   17    179.974
   3    7    8   26      0.026
  11    7    8   17      0.026
  11    7    8   26    179.974
   3    7   11   20    179.974
   3    7   11   29      0.026
   8    7   11   20      0.026
   8    7   11   29    179.974
   7    8   17   23      0.026
   7    8   17   34    179.974
  26    8   17   23    179.974
  26    8   17   34      0.026
   6    9   16   22      0.026
   6    9   16   33    179.974
  27    9   16   22    179.974
  27    9   16   33      0.026
   5   10   15   21      0.026
   5   10   15   32    179.974
  28   10   15   21    179.974
  28   10   15   32      0.026
   7   11   20   23      0.026
   7   11   20   37    179.974
  29   11   20   23    179.974
  29   11   20   37      0.026
   6   12   19   22      0.026
   6   12   19   36    179.974
  30   12   19   22    179.974
  30   12   19   36      0.026
   5   13   18   21      0.026
   5   13   18   35    179.974
  31   13   18   21    179.974
  31   13   18   35      0.026
  10   15   21   18      0.026
  10   15   21   38    179.974
  32   15   21   18    179.974
  32   15   21   38      0.026
   9   16   22   19      0.026
   9   16   22   39    179.974
  33   16   22   19    179.974
  33   16   22   39      0.026
   8   17   23   20      0.026
   8   17   23   40    179.974
  34   17   23   20    179.974
  34   17   23   40      0.026
  13   18   21   15      0.026
  13   18   21   38    179.974
  35   18   21   15    179.974
  35   18   21   38      0.026
  12   19   22   16      0.026
  12   19   22   39    179.974
  36   19   22   16    179.974
  36   19   22   39      0.026
  11   20   23   17      0.026
  11   20   23   40    179.974
  37   20   23   17    179.974
  37   20   23   40      0.026