Sign In Join Free

Products Information

3,4-(Methylenedioxy)cinnamic acid
3,4-(Methylenedioxy)cinnamic acid ID: API-45605
CAS:2373-80-0
Supplier:APIchem

Get a quote


SMILES:O1c2c(OC1)ccc(c2)/C=C/C(=O)O	ChemMol.com
FORMULA: C10H8O4
MASS: 192.1681
EXACT MASS: 192.0422587
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6094     0.0000 
   O   3    6.1500     6.2794     0.0000 
   O   4    5.4100     5.9754     1.7321     0.0000 
   C   5    0.9941     1.6117     5.1962     4.5826     0.0000 
   C   6    1.6117     0.9941     5.2915     5.0000     1.0000     0.0000 
   C   7    2.6956     2.9792     3.4641     2.9999     1.7321     2.0000 
   C   8    1.8227     2.5575     4.3590     3.6055     1.0000     1.7320 
   C   9    2.5575     1.8227     4.5826     4.5826     1.7320     1.0000 
   C  10    0.9940     0.9940     6.7446     6.1918     1.6094     1.6094 
   C  11    2.9792     2.6956     3.6055     3.6055     2.0000     1.7321 
   C  12    3.5497     3.9773     2.6458     2.0000     2.6458     3.0000 
   C  13    4.4208     4.5992     1.7321     1.7320     3.4641     3.6055 
   C  14    5.2799     5.5764     1.0001     1.0000     4.3589     4.5826 
   H  15    1.9872     3.0271     4.4727     3.4849     1.4158     2.2901 
   H  16    3.0271     1.9872     4.8213     5.0104     2.2901     1.4158 
   H  17    1.6056     1.1149     7.2449     6.7663     2.1908     1.9925 
   H  18    1.1149     1.6056     7.1874     6.5166     1.9925     2.1908 
   H  19    3.5979     3.2152     3.2070     3.4849     2.6200     2.2901 
   H  20    3.6369     4.2943     2.8292     1.7732     2.8292     3.3533 
   H  21    4.5062     4.4631     1.8397     2.2901     3.5191     3.4849 
   H  22    6.6793     6.8717     0.6200     1.8397     5.7415     5.8809 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7321     2.0000     0.0000 
   C  10    3.3000     2.5961     2.5961     0.0000 
   C  11    1.0000     1.7321     1.0001     3.3000     0.0000 
   C  12    1.0000     1.7321     2.6458     4.2473     1.7320     0.0000 
   C  13    1.7320     2.6458     3.0000     5.0189     2.0000     1.0000 
   C  14    2.6457     3.4641     4.0000     5.9446     2.9999     1.7320 
   H  15    1.4158     0.6200     2.6200     2.8921     2.2901     1.8397 
   H  16    2.2901     2.6200     0.6200     2.8921     1.4158     3.1408 
   H  17    3.8335     3.1878     2.9160     0.6200     3.7238     4.8019 
   H  18    3.7238     2.9160     3.1878     0.6200     3.8335     4.6260 
   H  19    1.4158     2.2901     1.4158     3.8842     0.6200     1.8397 
   H  20    1.4158     1.8397     3.1408     4.4344     2.2901     0.6200 
   H  21    1.8396     2.8292     2.7431     4.9953     1.7732     1.4158 
   H  22    4.0130     4.8708     5.1928     7.3079     4.2100     3.1408 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    2.8292     3.5191     0.0000 
   H  16    3.3533     4.3433     3.2400     0.0000 
   H  17    5.5310     6.4772     3.5072     3.1006     0.0000 
   H  18    5.4555     6.3478     3.1006     3.5072     0.8294     0.0000 
   H  19    1.7732     2.7430     2.8059     1.6200     4.2780     4.4323 
   H  20    1.4158     1.8396     1.7321     3.6739     5.0197     4.7445 
   H  21    0.6200     1.4158     3.1269     3.0000     5.4628     5.4809 
   H  22    2.2901     1.4158     4.9340     5.4400     7.8203     7.7339 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    2.4522     0.0000 
   H  21    1.3800     1.9436     0.0000 
   H  22    3.8242     3.2380     2.4522     0.0000 



ATOMIC CHARGES
   O   1   -0.4525816971
   O   2   -0.4526002392
   O   3   -0.4775288095
   O   4   -0.2457939156
   C   5    0.1667868442
   C   6    0.1662652263
   C   7   -0.0211260695
   C   8   -0.0089880817
   C   9   -0.0155838660
   C  10    0.2332285787
   C  11   -0.0509009598
   C  12   -0.0477306434
   C  13    0.0228897467
   C  14    0.3295656683
   H  15    0.0661156010
   H  16    0.0655414129
   H  17    0.1165712544
   H  18    0.1165712544
   H  19    0.0624595659
   H  20    0.0625626780
   H  21    0.0688868595
   H  22    0.2953895917


BOND ANGLES
   5    1   10  Car   O3   C3    108.101
   6    2   10  Car   O3   C3    108.101
  14    3   22   C2   O3   HO    120.000
   1    5    6   O3  Car  Car    107.850
   1    5    8   O3  Car  Car    132.149
   6    5    8  Car  Car  Car    120.001
   2    6    5   O3  Car  Car    107.850
   2    6    9   O3  Car  Car    132.149
   5    6    9  Car  Car  Car    120.001
   8    7   11  Car  Car  Car    119.998
   8    7   12  Car  Car   C2    120.001
  11    7   12  Car  Car   C2    120.001
   5    8    7  Car  Car  Car    120.001
   5    8   15  Car  Car   HC    120.001
   7    8   15  Car  Car   HC    119.998
   6    9   11  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    120.001
  11    9   16  Car  Car   HC    119.998
   1   10    2   O3   C3   O3    108.098
   1   10   17   O3   C3   HC    167.931
   1   10   18   O3   C3   HC     83.971
   2   10   17   O3   C3   HC     83.971
   2   10   18   O3   C3   HC    167.931
  17   10   18   HC   C3   HC     83.959
   7   11    9  Car  Car  Car    119.998
   7   11   19  Car  Car   HC    120.002
   9   11   19  Car  Car   HC    120.000
   7   12   13  Car   C2   C2    119.999
   7   12   20  Car   C2   HC    120.001
  13   12   20   C2   C2   HC    120.001
  12   13   14   C2   C2   C2    119.999
  12   13   21   C2   C2   HC    120.001
  14   13   21   C2   C2   HC    120.001
   3   14    4   O3   C2   O2    119.998
   3   14   13   O3   C2   C2    120.001
   4   14   13   O2   C2   C2    120.001


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