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2-Methylcinnamic acid
2-Methylcinnamic acid ID: API-45603
CAS:2373-76-4
Supplier:APIchem

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SMILES:OC(=O)/C=C/c1c(cccc1)C	ChemMol.com
FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    4.3589     3.6055     0.0000 
   C   4    3.4641     3.0000     1.0000     0.0000 
   C   5    5.1962     4.5826     1.0000     1.7320     0.0000 
   C   6    3.6055     3.6056     1.7321     1.0001     2.0000     0.0000 
   C   7    4.5826     3.4641     1.0000     1.7320     1.7320     2.6458 
   C   8    5.2915     5.0000     1.7320     2.0000     1.0000     1.7321 
   C   9    2.6458     2.0000     1.7320     1.0000     2.6457     1.7321 
   C  10    4.5826     4.5826     2.0000     1.7321     1.7321     1.0000 
   C  11    1.7320     1.7321     2.6458     1.7321     3.4641     2.0000 
   C  12    1.0000     1.0001     3.4641     2.6458     4.3589     3.0000 
   H  13    5.7415     5.0104     1.4158     2.2900     0.6200     2.6200 
   H  14    3.2069     3.4849     2.2901     1.4158     2.6200     0.6200 
   H  15    4.0019     2.8441     1.1766     1.5200     2.1114     2.5121 
   H  16    4.8212     3.5191     1.6199     2.2900     2.2900     3.2380 
   H  17    5.1724     4.0840     1.1766     2.1114     1.5200     2.9083 
   H  18    2.8292     1.7732     1.8397     1.4158     2.8292     2.2901 
   H  19    5.8809     5.6200     2.2901     2.6200     1.4158     2.2901 
   H  20    4.8212     5.0104     2.6200     2.2901     2.2901     1.4158 
   H  21    1.8397     2.2901     2.8292     1.8397     3.5192     1.7732 
   H  22    0.6200     1.8397     4.8708     4.0131     5.7415     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.0000     3.0000     0.0000 
   C  10    3.0000     1.0001     2.6458     0.0000 
   C  11    3.0000     3.6056     1.0001     3.0000     0.0000 
   C  12    3.6056     4.5826     1.7321     4.0000     1.0000     0.0000 
   H  13    1.8397     1.4157     3.1407     2.2901     4.0130     4.8708 
   H  14    3.1408     2.2901     1.8397     1.4158     1.7732     2.7431 
   H  15    0.6200     2.9083     1.4955     3.0634     2.4825     3.0148 
   H  16    0.6200     3.2379     2.3715     3.6200     3.3533     3.8242 
   H  17    0.6200     2.5121     2.5557     3.0634     3.5505     4.2047 
   H  18    1.7732     3.3533     0.6200     3.1408     1.4158     1.8397 
   H  19    3.1407     0.6200     3.6200     1.4158     4.2101     5.1927 
   H  20    3.6200     1.4158     3.1408     0.6200     3.3533     4.3433 
   H  21    3.3533     3.4849     1.4158     2.7431     0.6200     1.4158 
   H  22    5.0104     5.8809     3.1408     5.1927     2.2901     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    2.3470     2.9170     0.0000 
   H  16    2.2901     3.7058     0.8768     0.0000 
   H  17    1.4245     3.4624     1.2399     0.8768     0.0000 
   H  18    3.2380     2.4522     1.1752     2.0000     2.3825     0.0000 
   H  19    1.6199     2.8059     3.4624     3.7058     2.9170     3.9665 
   H  20    2.8059     1.6200     3.6727     4.2400     3.6727     3.6739 
   H  21    4.1077     1.3800     2.8995     3.7759     3.8536     1.9436 
   H  22    6.2700     3.8242     4.4107     5.1927     5.6146     3.2380 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    4.0601     3.0000     0.0000 
   H  22    6.4759     5.4400     2.4522     0.0000 



ATOMIC CHARGES
   O   1   -0.4775288092
   O   2   -0.2457939151
   C   3   -0.0433028158
   C   4   -0.0219030751
   C   5   -0.0582796539
   C   6   -0.0543387363
   C   7   -0.0391511554
   C   8   -0.0614748353
   C   9   -0.0475960902
   C  10   -0.0611855691
   C  11    0.0228965387
   C  12    0.3295657693
   H  13    0.0620378077
   H  14    0.0623520570
   H  15    0.0277711769
   H  16    0.0277711769
   H  17    0.0277711769
   H  18    0.0625695670
   H  19    0.0617667703
   H  20    0.0617760636
   H  21    0.0688869594
   H  22    0.2953895917


BOND ANGLES
  12    1   22   C2   O3   HO    120.001
   4    3    5  Car  Car  Car    120.001
   4    3    7  Car  Car   C3    119.999
   5    3    7  Car  Car   C3    120.001
   3    4    6  Car  Car  Car    120.001
   3    4    9  Car  Car   C2    120.001
   6    4    9  Car  Car   C2    119.998
   3    5    8  Car  Car  Car    120.001
   3    5   13  Car  Car   HC    120.002
   8    5   13  Car  Car   HC    119.998
   4    6   10  Car  Car  Car    119.998
   4    6   14  Car  Car   HC    120.000
  10    6   14  Car  Car   HC    120.002
   3    7   15  Car   C3   HC     89.999
   3    7   16  Car   C3   HC    179.974
   3    7   17  Car   C3   HC     90.001
  15    7   16   HC   C3   HC     90.000
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000
   5    8   10  Car  Car  Car    120.001
   5    8   19  Car  Car   HC    120.001
  10    8   19  Car  Car   HC    119.998
   4    9   11  Car   C2   C2    119.998
   4    9   18  Car   C2   HC    120.002
  11    9   18   C2   C2   HC    120.000
   6   10    8  Car  Car  Car    119.998
   6   10   20  Car  Car   HC    120.002
   8   10   20  Car  Car   HC    120.000
   9   11   12   C2   C2   C2    119.998
   9   11   21   C2   C2   HC    120.000
  12   11   21   C2   C2   HC    120.002
   1   12    2   O3   C2   O2    120.001
   1   12   11   O3   C2   C2    120.001
   2   12   11   O2   C2   C2    119.998


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