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4,4'-Bis(2,3-epoxypropoxy)biphenyl
4,4'-Bis(2,3-epoxypropoxy)biphenyl ID: API-45792
CAS:2461-46-3
Supplier:APIchem

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SMILES:O1C(C1)COc1ccc(c2ccc(OCC3OC3)cc2)cc1	ChemMol.com
FORMULA: C18H18O4
MASS: 298.3331
EXACT MASS: 298.1205091
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2   11.8592     0.0000 
   O   3    2.3941     9.4651     0.0000 
   O   4    9.3731     2.7320     7.0000     0.0000 
   C   5    1.0000    11.0929     1.7320     8.5440     0.0000 
   C   6   10.9356     1.0000     8.5440     1.7320    10.1489     0.0000 
   C   7    1.0000    12.0459     2.7320     9.4651     1.0000    11.0929 
   C   8   11.7548     1.0000     9.3731     2.3941    10.9356     1.0000 
   C   9    1.9318    10.1153     1.0000     7.5498     1.0000     9.1651 
   C  10    9.9426     1.9318     7.5498     1.0000     9.1651     1.0000 
   C  11    8.3740     3.6326     6.0000     1.0000     7.5498     2.6457 
   C  12    3.3858     8.4768     1.0000     6.0000     2.6457     7.5498 
   C  13    5.3785     6.5109     3.0000     4.0000     4.5826     5.5678 
   C  14    6.3765     5.5371     4.0000     3.0000     5.5678     4.5826 
   C  15    4.0576     7.8819     1.7320     5.5678     3.4641     7.0000 
   C  16    7.8819     4.4641     5.5678     1.7320     7.0000     3.4641 
   C  17    3.8982     8.1765     1.7320     5.5678     3.0000     7.2111 
   C  18    7.9619     3.8982     5.5678     1.7320     7.2111     3.0000 
   C  19    5.0195     6.8842     2.6457     4.5826     4.3589     6.0000 
   C  20    6.8842     5.3535     4.5826     2.6457     6.0000     4.3589 
   C  21    4.8916     7.2197     2.6457     4.5826     4.0000     6.2450 
   C  22    6.9757     4.8916     4.5826     2.6457     6.2450     4.0000 
   H  23    1.1324    10.7391     1.2808     8.2801     0.8500     9.8223 
   H  24   10.8421     1.1324     8.4501     2.1176    10.1077     0.8500 
   H  25   12.3584     1.2648     9.9799     2.9878    11.5315     1.5968 
   H  26   11.5210     1.5967     9.1566     2.1649    10.6738     1.2648 
   H  27    1.5968    11.9874     2.9047     9.3591     1.2649    11.0195 
   H  28    1.2648    12.6651     3.3214    10.0849     1.5968    11.7127 
   H  29    2.5500     9.5997     1.0813     7.0009     1.5967     8.6390 
   H  30    2.0797    10.3709     1.5968     7.7497     1.0812     9.4041 
   H  31    9.3950     2.4655     7.0009     1.0812     8.6390     1.5967 
   H  32   10.1425     1.7618     7.7497     1.5968     9.4041     1.0812 
   H  33    3.9717     8.1761     1.8396     5.9770     3.5191     7.3297 
   H  34    8.2415     4.5069     5.9770     1.8397     7.3297     3.5192 
   H  35    3.7041     8.6322     1.8397     5.9770     2.7431     7.6540 
   H  36    8.3652     3.5562     5.9770     1.8396     7.6540     2.7431 
   H  37    5.4699     6.5561     3.1407     4.4186     4.8707     5.7153 
   H  38    6.6375     5.8701     4.4187     3.1408     5.7153     4.8708 
   H  39    5.2789     7.1168     3.1408     4.4187     4.3433     6.1257 
   H  40    6.7904     5.1761     4.4186     3.1407     6.1257     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8   11.8592     0.0000 
   C   9    1.9318     9.9426     0.0000 
   C  10   10.1153     1.9318     8.1853     0.0000 
   C  11    8.4768     3.3858     6.5574     1.7320     0.0000 
   C  12    3.6326     8.3740     1.7320     6.5574     5.0000     0.0000 
   C  13    5.5371     6.3765     3.6055     4.5826     3.0000     2.0000 
   C  14    6.5109     5.3785     4.5826     3.6055     2.0000     3.0000 
   C  15    4.4641     7.8819     2.6457     6.0000     4.5826     1.0000 
   C  16    7.8819     4.0576     6.0000     2.6457     1.0000     4.5826 
   C  17    3.8982     7.9619     2.0000     6.2450     4.5826     1.0000 
   C  18    8.1765     3.8982     6.2450     2.0000     1.0000     4.5826 
   C  19    5.3535     6.8842     3.4641     5.0000     3.6055     1.7320 
   C  20    6.8842     5.0195     5.0000     3.4641     1.7320     3.6055 
   C  21    4.8916     6.9757     3.0000     5.2915     3.6055     1.7320 
   C  22    7.2197     4.8916     5.2915     3.0000     1.7320     3.6055 
   H  23    1.7101    10.6539     1.1324     8.8271     7.2801     2.2804 
   H  24   11.0751     1.7101     9.1436     1.1324     2.8363     7.4729 
   H  25   12.4490     0.6200    10.5368     2.5501     3.9850     8.9803 
   H  26   11.5772     0.6200     9.6758     1.9768     3.1614     8.1569 
   H  27    0.6201    11.7502     1.9769    10.0560     8.3836     3.7074 
   H  28    0.6200    12.4790     2.5501    10.7347     9.0968     4.2409 
   H  29    2.4655     9.3950     0.6200     7.6679     6.0148     1.4156 
   H  30    1.7618    10.1425     0.6200     8.4393     6.7707     2.1829 
   H  31    9.5997     2.5500     7.6679     0.6200     1.4155     6.0148 
   H  32   10.3709     2.0797     8.4393     0.6200     2.1829     6.7707 
   H  33    4.5069     8.2415     2.8291     6.3328     5.0104     1.4157 
   H  34    8.1761     3.9717     6.3328     2.8292     1.4158     5.0104 
   H  35    3.5562     8.3652     1.7733     6.7056     5.0104     1.4158 
   H  36    8.6321     3.7041     6.7055     1.7732     1.4157     5.0104 
   H  37    5.8701     6.6375     4.0130     4.7206     3.4849     2.2900 
   H  38    6.5561     5.4699     4.7206     4.0130     2.2901     3.4849 
   H  39    5.1761     6.7905     3.3533     5.2100     3.4849     2.2901 
   H  40    7.1167     5.2788     5.2100     3.3533     2.2900     3.4849 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     2.6457     0.0000 
   C  16    2.6457     1.7320     4.3589     0.0000 
   C  17    1.7320     2.6457     1.7320     4.0000     0.0000 
   C  18    2.6457     1.7320     4.0000     1.7320     4.3589     0.0000 
   C  19    1.0000     1.7320     1.0000     3.4641     2.0000     3.0000 
   C  20    1.7320     1.0000     3.4641     1.0000     3.0000     2.0000 
   C  21    1.0000     1.7320     2.0000     3.0000     1.0000     3.4641 
   C  22    1.7320     1.0000     3.0000     2.0000     3.4641     1.0000 
   H  23    4.2802     5.2802     2.9255     6.8295     2.8987     6.8409 
   H  24    5.5430     4.6005     6.8295     3.7744     7.2447     2.8987 
   H  25    6.9814     5.9822     8.4984     4.6156     8.5508     4.5177 
   H  26    6.1578     5.1585     7.7302     3.7113     7.6815     3.8110 
   H  27    5.5101     6.4552     4.6124     7.7302     3.8110     8.1551 
   H  28    6.1556     7.1305     5.0512     8.4984     4.5177     8.7936 
   H  29    3.1102     4.0630     2.4059     5.4216     1.4332     5.7557 
   H  30    3.8982     4.8385     3.1512     6.1381     2.1944     6.5415 
   H  31    4.0630     3.1102     5.4215     2.4059     5.7556     1.4332 
   H  32    4.8385     3.8982     6.1381     3.1512     6.5415     2.1944 
   H  33    2.2900     3.1407     0.6200     4.8707     2.2900     4.3433 
   H  34    3.1408     2.2901     4.8708     0.6201     4.3433     2.2901 
   H  35    2.2901     3.1408     2.2901     4.3433     0.6201     4.8708 
   H  36    3.1407     2.2900     4.3433     2.2900     4.8707     0.6200 
   H  37    1.4157     1.8396     1.4158     3.5191     2.6199     2.7431 
   H  38    1.8397     1.4158     3.5192     1.4158     2.7431     2.6200 
   H  39    1.4158     1.8397     2.6200     2.7431     1.4158     3.5192 
   H  40    1.8396     1.4157     2.7431     2.6199     3.5191     1.4158 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6457     0.0000 
   C  21    1.7320     2.0000     0.0000 
   C  22    2.0000     1.7320     2.6457     0.0000 
   H  23    3.8882     5.8380     3.8681     5.8514     0.0000 
   H  24    5.8380     4.5614     6.3187     3.8681     9.7156     0.0000 
   H  25    7.5013     5.5908     7.5607     5.5102    11.2607     2.2180 
   H  26    6.7415     4.6991     6.6856     4.7783    10.4354     2.0947 
   H  27    5.4390     6.7415     4.7783     7.2248     2.0947    11.0493 
   H  28    5.9554     7.5013     5.5102     7.8341     2.2180    11.6919 
   H  29    3.1022     4.4225     2.4267     4.8263     1.7100     8.6512 
   H  30    3.8917     5.1441     3.1671     5.6193     1.5816     9.4340 
   H  31    4.4225     3.1021     4.8262     2.4267     8.2740     1.4925 
   H  32    5.1441     3.8917     5.6193     3.1671     9.0170     0.7045 
   H  33    1.4158     4.0130     2.6199     3.3533     2.8631     7.0957 
   H  34    4.0130     1.4158     3.3533     2.6200     7.2189     3.9559 
   H  35    2.6200     3.3533     1.4158     4.0130     2.8187     7.7341 
   H  36    3.3533     2.6199     4.0130     1.4158     7.2363     2.4863 
   H  37    0.6200     2.8291     2.2900     1.7732     4.3387     5.4774 
   H  38    2.8292     0.6201     1.7733     2.2901     5.6361     5.1260 
   H  39    2.2901     1.7733     0.6201     2.8292     4.3096     6.2824 
   H  40    1.7732     2.2900     2.8291     0.6200     5.6584     4.0999 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.9498     0.0000 
   H  27   12.3297    11.4399     0.0000 
   H  28   13.0685    12.1956     0.9499     0.0000 
   H  29    9.9838     9.1122     2.4001     3.0847     0.0000 
   H  30   10.7255     9.8427     1.6168     2.3689     0.7971     0.0000 
   H  31    3.1671     2.5843     9.5630    10.2177     7.1668     7.9469 
   H  32    2.6638     2.2930    10.3452    10.9878     7.9469     8.7301 
   H  33    8.8608     8.1270     4.7345     5.0631     2.7169     3.3946 
   H  34    4.4856     3.5482     7.9827     8.7869     5.7366     6.4181 
   H  35    8.9423     8.0519     3.3882     4.1672     1.1541     1.7992 
   H  36    4.3210     3.7155     8.6405     9.2455     6.2417     7.0341 
   H  37    7.2574     6.5475     5.9895     6.4622     3.6870     4.4690 
   H  38    6.0204     5.1038     6.3674     7.1669     4.1202     4.7983 
   H  39    7.3566     6.4540     4.9939     5.7870     2.7467     3.4185 
   H  40    5.8987     5.2215     7.1749     7.7224     4.7986     5.5955 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    5.7366     6.4181     0.0000 
   H  34    2.7169     3.3947     5.4053     0.0000 
   H  35    6.2417     7.0341     2.8059     4.6200     0.0000 
   H  36    1.1541     1.7992     4.6200     2.8059     5.4053     0.0000 
   H  37    4.1202     4.7983     1.6200     4.1077     3.2400     3.0000 
   H  38    3.6870     4.4691     4.1077     1.6200     3.0000     3.2400 
   H  39    4.7986     5.5955     3.2400     3.0000     1.6200     4.1077 
   H  40    2.7467     3.4185     3.0000     3.2400     4.1077     1.6200 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    3.1269     0.0000 
   H  39    2.8059     1.3800     0.0000 
   H  40    1.3800     2.8059     3.1269     0.0000 



ATOMIC CHARGES
   O   1   -0.3682507405
   O   2   -0.3682507405
   O   3   -0.4893196439
   O   4   -0.4893196439
   C   5    0.1158519986
   C   6    0.1158519986
   C   7    0.0776460275
   C   8    0.0776460275
   C   9    0.1178117749
   C  10    0.1178117749
   C  11    0.1206625918
   C  12    0.1206625918
   C  13   -0.0176565136
   C  14   -0.0176565136
   C  15   -0.0193646898
   C  16   -0.0193646898
   C  17   -0.0193646898
   C  18   -0.0193646898
   C  19   -0.0505769883
   C  20   -0.0505769883
   C  21   -0.0505769883
   C  22   -0.0505769883
   H  23    0.0653093307
   H  24    0.0653093307
   H  25    0.0586817611
   H  26    0.0586817611
   H  27    0.0586817611
   H  28    0.0586817611
   H  29    0.0723394534
   H  30    0.0723394534
   H  31    0.0723394534
   H  32    0.0723394534
   H  33    0.0654184453
   H  34    0.0654184453
   H  35    0.0654184453
   H  36    0.0654184453
   H  37    0.0624746056
   H  38    0.0624746056
   H  39    0.0624746056
   H  40    0.0624746056


BOND ANGLES
   5    1    7   C3   O3   C3     59.999
   6    2    8   C3   O3   C3     59.999
   9    3   12   C3   O3  Car    120.001
  10    4   11   C3   O3  Car    120.001
   1    5    7   O3   C3   C3     60.001
   1    5    9   O3   C3   C3    149.999
   1    5   23   O3   C3   HC     75.000
   7    5    9   C3   C3   C3    149.999
   7    5   23   C3   C3   HC    135.002
   9    5   23   C3   C3   HC     74.999
   2    6    8   O3   C3   C3     60.001
   2    6   10   O3   C3   C3    149.999
   2    6   24   O3   C3   HC     75.000
   8    6   10   C3   C3   C3    149.999
   8    6   24   C3   C3   HC    135.002
  10    6   24   C3   C3   HC     74.999
   1    7    5   O3   C3   C3     59.999
   1    7   27   O3   C3   HC    160.007
   1    7   28   O3   C3   HC    100.003
   5    7   27   C3   C3   HC    100.008
   5    7   28   C3   C3   HC    160.002
  27    7   28   HC   C3   HC     99.989
   2    8    6   O3   C3   C3     59.999
   2    8   25   O3   C3   HC    100.003
   2    8   26   O3   C3   HC    160.004
   6    8   25   C3   C3   HC    160.002
   6    8   26   C3   C3   HC    100.005
  25    8   26   HC   C3   HC     99.993
   3    9    5   O3   C3   C3    120.001
   3    9   29   O3   C3   HC     80.004
   3    9   30   O3   C3   HC    160.002
   5    9   29   C3   C3   HC    159.996
   5    9   30   C3   C3   HC     79.997
  29    9   30   HC   C3   HC     79.999
   4   10    6   O3   C3   C3    120.001
   4   10   31   O3   C3   HC     79.995
   4   10   32   O3   C3   HC    160.002
   6   10   31   C3   C3   HC    160.004
   6   10   32   C3   C3   HC     79.997
  31   10   32   HC   C3   HC     80.007
   4   11   16   O3  Car  Car    120.001
   4   11   18   O3  Car  Car    120.001
  16   11   18  Car  Car  Car    119.999
   3   12   15   O3  Car  Car    120.001
   3   12   17   O3  Car  Car    120.001
  15   12   17  Car  Car  Car    119.999
  14   13   19  Car  Car  Car    120.001
  14   13   21  Car  Car  Car    120.001
  19   13   21  Car  Car  Car    119.999
  13   14   20  Car  Car  Car    120.001
  13   14   22  Car  Car  Car    120.001
  20   14   22  Car  Car  Car    119.999
  12   15   19  Car  Car  Car    120.001
  12   15   33  Car  Car   HC    119.998
  19   15   33  Car  Car   HC    120.002
  11   16   20  Car  Car  Car    120.001
  11   16   34  Car  Car   HC    120.002
  20   16   34  Car  Car   HC    119.997
  12   17   21  Car  Car  Car    120.001
  12   17   35  Car  Car   HC    120.002
  21   17   35  Car  Car   HC    119.997
  11   18   22  Car  Car  Car    120.001
  11   18   36  Car  Car   HC    119.998
  22   18   36  Car  Car   HC    120.002
  13   19   15  Car  Car  Car    120.001
  13   19   37  Car  Car   HC    119.998
  15   19   37  Car  Car   HC    120.002
  14   20   16  Car  Car  Car    120.001
  14   20   38  Car  Car   HC    120.002
  16   20   38  Car  Car   HC    119.997
  13   21   17  Car  Car  Car    120.001
  13   21   39  Car  Car   HC    120.002
  17   21   39  Car  Car   HC    119.997
  14   22   18  Car  Car  Car    120.001
  14   22   40  Car  Car   HC    119.998
  18   22   40  Car  Car   HC    120.002


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


CHIRAL ATOMS
  36   18   22   40      0.026
  36   18   22   40      0.026