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cis-1,2,3,6-Tetrahydrophthalic anhydride
cis-1,2,3,6-Tetrahydrophthalic anhydride ID: API-42916
CAS:935-79-5
Supplier:APIchem

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SMILES:O1C(=O)[C@@H]2[C@@H](CC=CC2)C1=O	ChemMol.com
FORMULA: C8H8O3
MASS: 152.1473
EXACT MASS: 152.0473441
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7763     0.0000 
   O   3    1.7763     3.5104     0.0000 
   C   4    1.6095     1.7763     2.5818     0.0000 
   C   5    1.6095     2.5818     1.7763     1.0000     0.0000 
   C   6    2.5962     2.2532     3.4782     1.0000     1.7320     0.0000 
   C   7    2.5962     3.4782     2.2532     1.7320     1.0000     2.0000 
   C   8    0.9940     1.0000     2.5787     0.9941     1.6117     1.8228 
   C   9    0.9940     2.5787     1.0000     1.6117     0.9941     2.5576 
   C  10    3.3000     3.7443     3.2418     2.0000     1.7320     1.7320 
   C  11    3.3000     3.2418     3.7443     1.7320     2.0000     1.0000 
   H  12    1.9705     1.2368     3.3127     0.8500     1.8474     1.0164 
   H  13    1.9705     3.3127     1.2368     1.8474     0.8500     2.5326 
   H  14    2.4829     1.7469     3.6616     1.0812     2.0296     0.6201 
   H  15    3.1598     2.5369     4.0978     1.5967     2.3451     0.6200 
   H  16    3.1598     4.0978     2.5369     2.3451     1.5967     2.5069 
   H  17    2.4829     3.6616     1.7469     2.0296     1.0812     2.5069 
   H  18    3.8842     3.6503     4.3602     2.2900     2.6199     1.4157 
   H  19    3.8842     4.3602     3.6503     2.6199     2.2900     2.2900 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5576     0.0000 
   C   9    1.8228     1.6094     0.0000 
   C  10    1.0000     2.9792     2.6956     0.0000 
   C  11    1.7320     2.6956     2.9792     1.0000     0.0000 
   H  12    2.5326     1.0126     2.3142     2.5932     2.0085     0.0000 
   H  13    1.0164     2.3142     1.0126     2.0085     2.5932     2.6904 
   H  14    2.5069     1.5646     2.6825     2.3452     1.5968     0.5723 
   H  15    2.5069     2.3102     3.1756     2.0296     1.0813     1.3607 
   H  16    0.6200     3.1756     2.3102     1.0813     2.0296     3.1286 
   H  17    0.6201     2.6825     1.5646     1.5968     2.3452     2.8748 
   H  18    2.2900     3.2152     3.5979     1.4158     0.6200     2.4189 
   H  19    1.4157     3.5979     3.2152     0.6200     1.4158     3.1952 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8748     0.0000 
   H  15    3.1286     0.7971     0.0000 
   H  16    1.3607     3.0558     2.9500     0.0000 
   H  17    0.5723     2.9500     3.0558     0.7971     0.0000 
   H  18    3.1952     1.9203     1.2046     2.4960     2.9097     0.0000 
   H  19    2.4189     2.9097     2.4960     1.2046     1.9203     1.6200 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.3928545024
   O   2   -0.2499985975
   O   3   -0.2499985975
   C   4    0.0734518711
   C   5    0.0734518711
   C   6   -0.0210194166
   C   7   -0.0210194166
   C   8    0.3186395671
   C   9    0.3186395671
   C  10   -0.0871114514
   C  11   -0.0871114514
   H  12    0.0424687883
   H  13    0.0424687883
   H  14    0.0315397074
   H  15    0.0315397074
   H  16    0.0315397074
   H  17    0.0315397074
   H  18    0.0569170755
   H  19    0.0569170755


BOND ANGLES
   8    1    9   C2   O3   C2    108.098
   5    4    6   C3   C3   C3    120.001
   5    4    8   C3   C3   C2    107.848
   5    4   12   C3   C3   HC    173.922
   6    4    8   C3   C3   C2    132.151
   6    4   12   C3   C3   HC     66.077
   8    4   12   C2   C3   HC     66.074
   4    5    7   C3   C3   C3    120.001
   4    5    9   C3   C3   C2    107.848
   4    5   13   C3   C3   HC    173.922
   7    5    9   C3   C3   C2    132.151
   7    5   13   C3   C3   HC     66.077
   9    5   13   C2   C3   HC     66.074
   4    6   11   C3   C3   C2    119.999
   4    6   14   C3   C3   HC     79.999
   4    6   15   C3   C3   HC    159.996
  11    6   14   C2   C3   HC    160.003
  11    6   15   C2   C3   HC     80.006
  14    6   15   HC   C3   HC     79.997
   5    7   10   C3   C3   C2    119.999
   5    7   16   C3   C3   HC    159.996
   5    7   17   C3   C3   HC     79.999
  10    7   16   C2   C3   HC     80.006
  10    7   17   C2   C3   HC    160.003
  16    7   17   HC   C3   HC     79.997
   1    8    2   O3   C2   O2    125.953
   1    8    4   O3   C2   C3    108.103
   2    8    4   O2   C2   C3    125.944
   1    9    3   O3   C2   O2    125.953
   1    9    5   O3   C2   C3    108.103
   3    9    5   O2   C2   C3    125.944
   7   10   11   C3   C2   C2    120.001
   7   10   19   C3   C2   HC    119.998
  11   10   19   C2   C2   HC    120.002
   6   11   10   C3   C2   C2    120.001
   6   11   18   C3   C2   HC    119.998
  10   11   18   C2   C2   HC    120.002


TORSION ANGLES
   9    1    8    2    179.974
   9    1    8    4      0.026
   8    1    9    3    179.974
   8    1    9    5      0.026
   6    4    5    7      0.026
   6    4    5    9    179.974
   6    4    5   13    179.974
   8    4    5    7    179.974
   8    4    5    9      0.026
   8    4    5   13      0.026
  12    4    5    7    179.974
  12    4    5    9      0.026
  12    4    5   13      0.026
   5    4    6   11      0.026
   5    4    6   14    179.974
   5    4    6   15    179.974
   8    4    6   11    179.974
   8    4    6   14      0.026
   8    4    6   15      0.026
  12    4    6   11    179.974
  12    4    6   14      0.026
  12    4    6   15      0.026
   5    4    8    1      0.026
   5    4    8    2    179.974
   6    4    8    1    179.974
   6    4    8    2      0.026
  12    4    8    1    179.974
  12    4    8    2      0.026
   4    5    7   10      0.026
   4    5    7   16    179.974
   4    5    7   17    179.974
   9    5    7   10    179.974
   9    5    7   16      0.026
   9    5    7   17      0.026
  13    5    7   10    179.974
  13    5    7   16      0.026
  13    5    7   17      0.026
   4    5    9    1      0.026
   4    5    9    3    179.974
   7    5    9    1    179.974
   7    5    9    3      0.026
  13    5    9    1    179.974
  13    5    9    3      0.026
   4    6   11   10      0.026
   4    6   11   18    179.974
  14    6   11   10    179.974
  14    6   11   18      0.026
  15    6   11   10    179.974
  15    6   11   18      0.026
   5    7   10   11      0.026
   5    7   10   19    179.974
  16    7   10   11    179.974
  16    7   10   19      0.026
  17    7   10   11    179.974
  17    7   10   19      0.026
   7   10   11    6      0.026
   7   10   11   18    179.974
  19   10   11    6    179.974
  19   10   11   18      0.026


CHIRAL ATOMS
  19   10   11   18      0.026
  19   10   11   18      0.026