Sign In Join Free

Products Information

DL-Benzylsuccinic acid
DL-Benzylsuccinic acid ID: API-42759
CAS:884-33-3
Supplier:APIchem

Get a quote


SMILES:OC(=O)C(Cc1ccccc1)CC(=O)O	ChemMol.com
FORMULA: C11H12O4
MASS: 208.2106
EXACT MASS: 208.0735589
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    2.6457     4.0000     0.0000 
   O   4    1.0000     2.6458     1.7320     0.0000 
   C   5    1.7321     1.7320     2.6458     2.0000     0.0000 
   C   6    2.6458     2.0000     3.4641     3.0000     1.0000     0.0000 
   C   7    2.0000     2.6458     1.7320     1.7320     1.0001     1.7321 
   C   8    3.4641     3.0000     3.6055     3.6056     1.7320     1.0000 
   C   9    1.0001     1.0000     3.0000     1.7321     1.0000     1.7320 
   C  10    4.3589     3.6055     4.5826     4.5826     2.6457     1.7320 
   C  11    3.6056     3.6055     3.0000     3.4641     2.0000     1.7320 
   C  12    1.7320     3.0000     1.0000     1.0000     1.7321     2.6458 
   C  13    5.1962     4.5826     5.0000     5.2915     3.4641     2.6457 
   C  14    4.5826     4.5826     3.6056     4.3589     3.0000     2.6457 
   C  15    5.2915     5.0000     4.5826     5.1962     3.6055     3.0000 
   H  16    2.5045     2.5045     2.6216     2.5343     0.8500     0.9341 
   H  17    2.4059     1.4332     3.7220     2.9561     1.0812     0.6200 
   H  18    3.1513     2.1944     4.0761     3.5889     1.5968     0.6200 
   H  19    2.5068     2.8113     2.1828     2.3450     1.0812     1.4156 
   H  20    2.5068     3.2657     1.4155     2.0295     1.5968     2.1829 
   H  21    4.4726     3.4849     5.0104     4.8212     2.8291     1.8396 
   H  22    3.2069     3.4849     2.3800     2.9435     1.7733     1.8397 
   H  23    5.7415     5.0104     5.6199     5.8808     4.0130     3.1407 
   H  24    4.8212     5.0104     3.4849     4.4726     3.3533     3.1408 
   H  25    5.8809     5.6200     5.0104     5.7415     4.2100     3.6200 
   H  26    0.6200     1.8397     3.1407     1.4158     2.2901     3.1408 
   H  27    2.8292     4.3434     0.6201     1.8397     3.1409     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7321     2.6457     0.0000 
   C  10    3.0000     1.0000     3.4641     0.0000 
   C  11    1.7321     1.0000     3.0000     1.7320     0.0000 
   C  12    1.0000     3.0000     2.0000     4.0000     2.6458     0.0000 
   C  13    3.6056     1.7320     4.3589     1.0000     2.0000     4.5826 
   C  14    2.6458     1.7320     4.0000     2.0000     1.0000     3.4641 
   C  15    3.4641     2.0000     4.5826     1.7320     1.7320     4.3589 
   H  16    0.9341     1.0828     1.8500     2.0790     1.1500     1.9294 
   H  17    2.0295     1.5967     1.4155     2.1829     2.3451     2.8113 
   H  18    2.3452     1.0812     2.1829     1.4155     2.0295     3.2657 
   H  19    0.6199     1.4333     2.0295     2.4267     1.1267     1.5967 
   H  20    0.6199     2.1944     2.3451     3.1671     1.6279     1.0812 
   H  21    3.3533     1.4157     3.5191     0.6200     2.2900     4.3433 
   H  22    1.2347     1.4158     2.7431     2.2901     0.6201     2.0699 
   H  23    4.2100     2.2900     4.8707     1.4158     2.6199     5.1927 
   H  24    2.8292     2.2901     4.3433     2.6200     1.4158     3.5191 
   H  25    4.0131     2.6200     5.1927     2.2901     2.2901     4.8708 
   H  26    2.6200     4.0131     1.4158     4.8708     4.2101     2.2901 
   H  27    2.2901     4.2101     3.3533     5.1928     3.6201     1.4158 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     1.0000     0.0000 
   H  16    2.7609     2.1500     2.7879     0.0000 
   H  17    3.1512     3.2657     3.5889     1.4254     0.0000 
   H  18    2.4059     2.8113     2.9561     1.4963     0.7971     0.0000 
   H  19    2.9899     2.0784     2.8556     0.4840     1.8727     1.9786 
   H  20    3.6167     2.3875     3.3039     1.2708     2.5702     2.7657 
   H  21    1.4158     2.6199     2.2900     2.4194     2.1355     1.3413 
   H  22    2.6200     1.4158     2.2901     0.9970     2.3980     2.2860 
   H  23    0.6200     2.2900     1.4157     3.3466     3.5955     2.8161 
   H  24    2.2901     0.6201     1.4158     2.5179     3.7574     3.3700 
   H  25    1.4158     1.4158     0.6200     3.3827     4.2079     3.5650 
   H  26    5.7415     5.1927     5.8809     3.0937     2.8161     3.5956 
   H  27    5.6200     4.2101     5.1928     3.2038     4.2219     4.6306 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.8284     3.6051     0.0000 
   H  22    0.7185     1.0202     2.8059     0.0000 
   H  23    3.5974     4.2354     1.6200     3.2400     0.0000 
   H  24    2.3361     2.4458     3.2400     1.6200     2.8059     0.0000 
   H  25    3.4162     3.7988     2.8059     2.8059     1.6199     1.6200 
   H  26    3.1205     3.1205     4.9340     3.8242     6.2700     5.4400 
   H  27    2.7806     2.0285     5.6083     3.0000     6.2400     4.0601 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    6.4759     0.0000 
   H  27    5.6084     3.2380     0.0000 



ATOMIC CHARGES
   O   1   -0.4804031842
   O   2   -0.2506816696
   O   3   -0.4805951813
   O   4   -0.2509968457
   C   5    0.0702287070
   C   6   -0.0142359937
   C   7    0.0579434978
   C   8   -0.0465655998
   C   9    0.3086610564
   C  10   -0.0585514131
   C  11   -0.0585514131
   C  12    0.3054997244
   C  13   -0.0615011009
   C  14   -0.0615011009
   C  15   -0.0617417048
   H  16    0.0421804983
   H  17    0.0321173611
   H  18    0.0321173611
   H  19    0.0385578725
   H  20    0.0385578725
   H  21    0.0620290261
   H  22    0.0620290261
   H  23    0.0617664469
   H  24    0.0617664469
   H  25    0.0617583555
   H  26    0.2950605529
   H  27    0.2950514015


BOND ANGLES
   9    1   26   C2   O3   HO    119.998
  12    3   27   C2   O3   HO    120.002
   6    5    7   C3   C3   C3    120.001
   6    5    9   C3   C3   C2    120.001
   6    5   16   C3   C3   HC     59.999
   7    5    9   C3   C3   C2    119.998
   7    5   16   C3   C3   HC     60.002
   9    5   16   C2   C3   HC    179.974
   5    6    8   C3   C3  Car    120.001
   5    6   17   C3   C3   HC     79.995
   5    6   18   C3   C3   HC    160.002
   8    6   17  Car   C3   HC    160.004
   8    6   18  Car   C3   HC     79.997
  17    6   18   HC   C3   HC     80.007
   5    7   12   C3   C3   C2    120.001
   5    7   19   C3   C3   HC     79.997
   5    7   20   C3   C3   HC    159.999
  12    7   19   C2   C3   HC    160.002
  12    7   20   C2   C3   HC     80.000
  19    7   20   HC   C3   HC     80.002
   6    8   10   C3  Car  Car    120.001
   6    8   11   C3  Car  Car    120.001
  10    8   11  Car  Car  Car    119.999
   1    9    2   O3   C2   O2    120.001
   1    9    5   O3   C2   C3    119.998
   2    9    5   O2   C2   C3    120.001
   8   10   13  Car  Car  Car    120.001
   8   10   21  Car  Car   HC    119.998
  13   10   21  Car  Car   HC    120.002
   8   11   14  Car  Car  Car    120.001
   8   11   22  Car  Car   HC    120.002
  14   11   22  Car  Car   HC    119.997
   3   12    4   O3   C2   O2    120.001
   3   12    7   O3   C2   C3    119.999
   4   12    7   O2   C2   C3    120.001
  10   13   15  Car  Car  Car    120.001
  10   13   23  Car  Car   HC    120.002
  15   13   23  Car  Car   HC    119.998
  11   14   15  Car  Car  Car    120.001
  11   14   24  Car  Car   HC    119.997
  15   14   24  Car  Car   HC    120.002
  13   15   14  Car  Car  Car    119.999
  13   15   25  Car  Car   HC    120.001
  14   15   25  Car  Car   HC    120.001


TORSION ANGLES
  26    1    9    2      0.026
  26    1    9    5    179.974
  27    3   12    4      0.026
  27    3   12    7    179.974
   7    5    6    8      0.026
   7    5    6   17    179.974
   7    5    6   18    179.974
   9    5    6    8    179.974
   9    5    6   17      0.026
   9    5    6   18      0.026
  16    5    6    8      0.026
  16    5    6   17    179.974
  16    5    6   18    179.974
   6    5    7   12    179.974
   6    5    7   19      0.026
   6    5    7   20      0.026
   9    5    7   12      0.026
   9    5    7   19    179.974
   9    5    7   20    179.974
  16    5    7   12    179.974
  16    5    7   19      0.026
  16    5    7   20      0.026
   6    5    9    1    179.974
   6    5    9    2      0.026
   7    5    9    1      0.026
   7    5    9    2    179.974
  16    5    9    1    180.000
  16    5    9    2    180.000
   5    6    8   10    179.974
   5    6    8   11      0.026
  17    6    8   10      0.026
  17    6    8   11    179.974
  18    6    8   10      0.026
  18    6    8   11    179.974
   5    7   12    3    179.974
   5    7   12    4      0.026
  19    7   12    3      0.026
  19    7   12    4    179.974
  20    7   12    3      0.026
  20    7   12    4    179.974
   6    8   10   13    179.974
   6    8   10   21      0.026
  11    8   10   13      0.026
  11    8   10   21    179.974
   6    8   11   14    179.974
   6    8   11   22      0.026
  10    8   11   14      0.026
  10    8   11   22    179.974
   8   10   13   15      0.026
   8   10   13   23    179.974
  21   10   13   15    179.974
  21   10   13   23      0.026
   8   11   14   15      0.026
   8   11   14   24    179.974
  22   11   14   15    179.974
  22   11   14   24      0.026
  10   13   15   14      0.026
  10   13   15   25    179.974
  23   13   15   14    179.974
  23   13   15   25      0.026
  11   14   15   13      0.026
  11   14   15   25    179.974
  24   14   15   13    179.974
  24   14   15   25      0.026


CHIRAL ATOMS
  24   14   15   25      0.026