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4,4'-Carbonyldiphthalic acid
4,4'-Carbonyldiphthalic acid ID: API-45820
CAS:2479-49-4
Supplier:APIchem

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SMILES:O=C(c1cc(c(cc1)C(=O)O)C(=O)O)c1cc(c(cc1)C(=O)O)C(=O)O	ChemMol.com
FORMULA: C17H10O9
MASS: 358.2559
EXACT MASS: 358.0324819
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    3.4641     6.9282     0.0000 
   O   4    5.2915     4.0000     8.0000     0.0000 
   O   5    5.2915     8.0000     4.0000     6.9282     0.0000 
   O   6    4.5826     1.7320     7.9372     2.6458     8.1853     0.0000 
   O   7    4.5826     7.9373     1.7320     8.1854     2.6458     8.6602 
   O   8    5.0000     2.6457     8.1853     1.7321     7.9372     1.0000 
   O   9    5.0000     8.1854     2.6457     7.9373     1.7321     8.7178 
   C  10    1.7321     3.0000     4.5826     3.6055     5.0000     3.4641 
   C  11    1.7320     4.5826     2.9999     5.0001     3.6056     5.1962 
   C  12    1.0000     3.6056     3.6055     4.5826     4.5826     4.3589 
   C  13    2.0000     2.0000     5.2915     3.4641     6.0000     2.6457 
   C  14    2.0000     5.2915     2.0000     6.0000     3.4641     6.0828 
   C  15    3.0000     1.7320     6.2450     2.6458     6.5574     1.7320 
   C  16    3.0000     6.2450     1.7320     6.5575     2.6458     6.9282 
   C  17    2.6458     3.6055     5.0000     3.0000     4.5826     3.6055 
   C  18    2.6458     5.0000     3.6055     4.5826     3.0000     5.2915 
   C  19    3.6055     2.6457     6.5574     1.7321     6.2450     2.0000 
   C  20    3.6055     6.5574     2.6457     6.2450     1.7321     7.0000 
   C  21    3.4641     3.4641     6.0000     2.0000     5.2915     3.0000 
   C  22    3.4641     6.0000     3.4641     5.2915     2.0000     6.2450 
   C  23    3.6056     1.0000     7.0000     3.0000     7.5498     1.0000 
   C  24    3.6055     7.0000     1.0000     7.5499     3.0000     7.8102 
   C  25    4.5826     2.9999     7.5498     1.0001     7.0000     1.7320 
   C  26    4.5826     7.5498     2.9999     7.0000     1.0001     7.9373 
   H  27    1.7732     1.7733     5.2100     4.0131     6.3328     2.8292 
   H  28    1.7732     5.2100     1.7732     6.3328     4.0130     6.1647 
   H  29    2.8292     4.2100     4.7206     3.3533     3.9755     4.2100 
   H  30    2.8292     4.7206     4.2100     3.9755     3.3533     4.8399 
   H  31    4.0131     4.0130     6.3328     1.7732     5.2100     3.3533 
   H  32    4.0130     6.3328     4.0130     5.2100     1.7732     6.4222 
   H  33    4.0130     7.4716     0.6201     8.6201     4.3434     8.5255 
   H  34    4.0131     0.6200     7.4716     4.3433     8.6200     1.8396 
   H  35    5.8809     8.6200     4.3433     7.4716     0.6200     8.7923 
   H  36    5.8809     4.3433     8.6200     0.6200     7.4716     2.8292 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    8.7178     0.0000 
   O   9    1.0000     8.6602     0.0000 
   C  10    5.1962     3.6055     5.2915     0.0000 
   C  11    3.4641     5.2915     3.6055     1.7321     0.0000 
   C  12    4.3589     4.5826     4.5826     1.0001     1.0000     0.0000 
   C  13    6.0828     2.9999     6.2450     1.0000     2.6458     1.7321 
   C  14    2.6457     6.2450     3.0000     2.6458     1.0000     1.7320 
   C  15    6.9282     2.0000     7.0000     1.7320     3.4641     2.6458 
   C  16    1.7320     7.0000     2.0000     3.4641     1.7320     2.6457 
   C  17    5.2915     3.4641     5.1962     1.0000     2.0000     1.7321 
   C  18    3.6056     5.1961     3.4641     2.0000     1.0001     1.7321 
   C  19    7.0000     1.7320     6.9282     2.0000     3.6056     3.0000 
   C  20    2.0000     6.9282     1.7320     3.6056     2.0000     3.0000 
   C  21    6.2450     2.6457     6.0828     1.7320     3.0000     2.6458 
   C  22    3.0000     6.0827     2.6458     3.0000     1.7321     2.6458 
   C  23    7.8102     1.7320     7.9373     2.6457     4.3589     3.4641 
   C  24    1.0000     7.9372     1.7320     4.3589     2.6457     3.4641 
   C  25    7.9372     1.0000     7.8102     2.9999     4.5826     4.0000 
   C  26    1.7320     7.8102     1.0000     4.5826     3.0000     4.0000 
   H  27    6.1648     3.3533     6.4222     1.4158     2.8292     1.8397 
   H  28    2.8292     6.4221     3.3533     2.8292     1.4157     1.8396 
   H  29    4.8399     4.0130     4.6695     1.4158     1.7733     1.8397 
   H  30    4.2100     4.6695     4.0130     1.7732     1.4158     1.8397 
   H  31    6.4222     2.8292     6.1648     2.2901     3.3533     3.1409 
   H  32    3.3533     6.1648     2.8292     3.3533     2.2901     3.1408 
   H  33    1.8397     8.7923     2.8292     5.1928     3.6200     4.2100 
   H  34    8.5255     2.8291     8.7923     3.6200     5.1927     4.2101 
   H  35    2.8292     8.5255     1.8397     5.6200     4.2101     5.1927 
   H  36    8.7923     1.8397     8.5255     4.2100     5.6200     5.1928 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    1.0000     4.3589     0.0000 
   C  16    4.3589     1.0000     5.1962     0.0000 
   C  17    1.7320     3.0000     2.0000     3.6056     0.0000 
   C  18    3.0000     1.7321     3.6055     2.0000     1.7320     0.0000 
   C  19    1.7320     4.5826     1.0000     5.2915     1.7320     3.4641 
   C  20    4.5826     1.7320     5.2915     1.0000     3.4641     1.7321 
   C  21    2.0000     4.0000     1.7320     4.5826     1.0000     2.6457 
   C  22    4.0000     2.0000     4.5826     1.7321     2.6457     1.0000 
   C  23    1.7320     5.1962     1.0000     6.0828     3.0000     4.5826 
   C  24    5.1962     1.7320     6.0828     1.0000     4.5826     3.0000 
   C  25    2.6457     5.5677     1.7320     6.2450     2.6457     4.3589 
   C  26    5.5678     2.6457     6.2450     1.7320     4.3589     2.6458 
   H  27    0.6201     3.5191     1.4158     4.4726     2.2901     3.3533 
   H  28    3.5192     0.6200     4.4726     1.4158     3.3533     2.2901 
   H  29    2.2901     2.7431     2.6200     3.2069     0.6200     1.2346 
   H  30    2.7431     2.2901     3.2069     2.6200     1.2347     0.6200 
   H  31    2.6200     4.3434     2.2901     4.8213     1.4158     2.8292 
   H  32    4.3433     2.6200     4.8212     2.2901     2.8292     1.4158 
   H  33    5.8809     2.6200     6.8429     2.2901     5.6200     4.2101 
   H  34    2.6200     5.8809     2.2901     6.8428     4.2100     5.6200 
   H  35    6.6200     4.0131     7.1725     3.1408     5.1927     3.6200 
   H  36    4.0130     6.6200     3.1408     7.1725     3.6200     5.1927 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.1962     0.0000 
   C  21    1.0000     4.3589     0.0000 
   C  22    4.3589     1.0001     3.4641     0.0000 
   C  23    1.7320     6.2450     2.6457     5.5678     0.0000 
   C  24    6.2450     1.7320     5.5677     2.6458     6.9282     0.0000 
   C  25    1.0000     6.0828     1.7320     5.1961     2.0000     7.2111 
   C  26    6.0828     1.0000     5.1962     1.7321     7.2111     2.0000 
   H  27    2.2901     4.8212     2.6200     4.3433     1.8397     5.2330 
   H  28    4.8212     2.2900     4.3433     2.6200     5.2330     1.8397 
   H  29    2.2901     2.9436     1.4158     2.0699     3.6200     4.2029 
   H  30    2.9435     2.2901     2.0699     1.4158     4.2029     3.6200 
   H  31    1.4158     4.4727     0.6201     3.5192     3.1408     5.8193 
   H  32    4.4726     1.4158     3.5191     0.6200     5.8193     3.1408 
   H  33    7.1725     3.1408     6.6200     4.0131     7.5792     1.4158 
   H  34    3.1407     7.1725     4.0130     6.6200     1.4158     7.5792 
   H  35    6.8428     2.2901     5.8808     2.6200     8.1660     3.3533 
   H  36    2.2901     6.8429     2.6200     5.8808     3.3533     8.1660 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.9282     0.0000 
   H  27    3.1408     5.8193     0.0000 
   H  28    5.8193     3.1407     3.4641     0.0000 
   H  29    3.1407     3.7980     2.8059     3.1864     0.0000 
   H  30    3.7979     3.1408     3.1864     2.8059     0.6582     0.0000 
   H  31    1.8397     5.2331     3.2401     4.7432     1.6200     2.2146 
   H  32    5.2330     1.8397     4.7432     3.2400     2.2146     1.6200 
   H  33    8.1660     3.3533     5.7745     2.3716     5.3371     4.8185 
   H  34    3.3532     8.1661     2.3716     5.7745     4.8185     5.3371 
   H  35    7.5792     1.4158     6.9508     4.5380     4.5826     3.9665 
   H  36    1.4158     7.5792     4.5380     6.9507     3.9665     4.5826 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.4641     0.0000 
   H  33    6.9508     4.5380     0.0000 
   H  34    4.5380     6.9508     8.0021     0.0000 
   H  35    5.7745     2.3716     4.6201     9.2400     0.0000 
   H  36    2.3715     5.7745     9.2400     4.6200     8.0021     0.0000 




ATOMIC CHARGES
   O   1   -0.2866535802
   O   2   -0.4771093263
   O   3   -0.4771093263
   O   4   -0.4771094909
   O   5   -0.4771094909
   O   6   -0.2451064162
   O   7   -0.2451064162
   O   8   -0.2451066799
   O   9   -0.2451066799
   C  10    0.0230712760
   C  11    0.0230712760
   C  12    0.1931802590
   C  13   -0.0361381590
   C  14   -0.0361381590
   C  15    0.0734276523
   C  16    0.0734276523
   C  17   -0.0501026563
   C  18   -0.0501026563
   C  19    0.0727953567
   C  20    0.0727953567
   C  21   -0.0463011113
   C  22   -0.0463011113
   C  23    0.3376221384
   C  24    0.3376221384
   C  25    0.3376028181
   C  26    0.3376028181
   H  27    0.0632890807
   H  28    0.0632890807
   H  29    0.0624811957
   H  30    0.0624811957
   H  31    0.0626041932
   H  32    0.0626041932
   H  33    0.2954083951
   H  34    0.2954083951
   H  35    0.2954083942
   H  36    0.2954083942


BOND ANGLES
  23    2   34   C2   O3   HO    120.001
  24    3   33   C2   O3   HO    120.002
  25    4   36   C2   O3   HO    120.000
  26    5   35   C2   O3   HO    119.998
  12   10   13   C2  Car  Car    119.998
  12   10   17   C2  Car  Car    120.001
  13   10   17  Car  Car  Car    120.001
  12   11   14   C2  Car  Car    120.001
  12   11   18   C2  Car  Car    119.998
  14   11   18  Car  Car  Car    120.001
   1   12   10   O2   C2  Car    120.001
   1   12   11   O2   C2  Car    120.001
  10   12   11  Car   C2  Car    119.998
  10   13   15  Car  Car  Car    120.001
  10   13   27  Car  Car   HC    119.997
  15   13   27  Car  Car   HC    120.002
  11   14   16  Car  Car  Car    120.001
  11   14   28  Car  Car   HC    119.998
  16   14   28  Car  Car   HC    120.002
  13   15   19  Car  Car  Car    119.999
  13   15   23  Car  Car   C2    120.001
  19   15   23  Car  Car   C2    120.001
  14   16   20  Car  Car  Car    120.001
  14   16   24  Car  Car   C2    120.001
  20   16   24  Car  Car   C2    119.999
  10   17   21  Car  Car  Car    119.999
  10   17   29  Car  Car   HC    120.001
  21   17   29  Car  Car   HC    120.001
  11   18   22  Car  Car  Car    119.998
  11   18   30  Car  Car   HC    120.000
  22   18   30  Car  Car   HC    120.002
  15   19   21  Car  Car  Car    120.001
  15   19   25  Car  Car   C2    119.999
  21   19   25  Car  Car   C2    120.001
  16   20   22  Car  Car  Car    120.001
  16   20   26  Car  Car   C2    120.001
  22   20   26  Car  Car   C2    119.998
  17   21   19  Car  Car  Car    120.001
  17   21   31  Car  Car   HC    120.002
  19   21   31  Car  Car   HC    119.997
  18   22   20  Car  Car  Car    119.998
  18   22   32  Car  Car   HC    120.002
  20   22   32  Car  Car   HC    120.000
   2   23    6   O3   C2   O2    119.999
   2   23   15   O3   C2  Car    120.001
   6   23   15   O2   C2  Car    120.001
   3   24    7   O3   C2   O2    120.001
   3   24   16   O3   C2  Car    119.999
   7   24   16   O2   C2  Car    120.001
   4   25    8   O3   C2   O2    119.998
   4   25   19   O3   C2  Car    120.001
   8   25   19   O2   C2  Car    120.001
   5   26    9   O3   C2   O2    120.001
   5   26   20   O3   C2  Car    119.998
   9   26   20   O2   C2  Car    120.001


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