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3-(3-chlorophenyl)prop-2-enal
3-(3-chlorophenyl)prop-2-enal ID: AN-40091
CAS:56578-37-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(ccc1)C=CC=O	2763111
FORMULA: C9H7ClO
MASS: 166.6043
EXACT MASS: 166.0185425
INTERATOMIC DISTANCES

             Cl   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.2915     0.0000 
   C   3    2.6458     3.0000     0.0000 
   C   4    1.7320     3.6056     1.0001     0.0000 
   C   5    3.0000     3.6055     1.0000     1.7321     0.0000 
   C   6    1.0000     4.5826     1.7321     1.0000     2.0000     0.0000 
   C   7    2.6458     4.5826     1.7320     2.0000     1.0000     1.7321 
   C   8    3.4641     2.0000     1.0000     1.7321     1.7320     2.6458 
   C   9    1.7321     5.0000     2.0000     1.7321     1.7320     1.0001 
   C  10    4.3589     1.7320     1.7320     2.6458     2.0000     3.4641 
   C  11    5.1962     1.0000     2.6457     3.4641     3.0000     4.3589 
   H  12    1.8397     3.4849     1.4158     0.6200     2.2901     1.4158 
   H  13    3.6200     3.4849     1.4157     2.2901     0.6200     2.6200 
   H  14    3.1408     5.0104     2.2900     2.6200     1.4158     2.2901 
   H  15    3.5191     1.7733     1.4158     1.8397     2.2901     2.8292 
   H  16    1.8397     5.6200     2.6200     2.2901     2.2901     1.4158 
   H  17    4.4726     2.2900     1.8396     2.8292     1.7732     3.5192 
   H  18    5.7415     1.4157     3.1407     4.0130     3.3533     4.8708 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.0000     3.0000     0.0000 
   C  10    3.0000     1.0000     3.6055     0.0000 
   C  11    4.0000     1.7320     4.5826     1.0000     0.0000 
   H  12    2.6200     1.8397     2.2901     2.8292     3.5192     0.0000 
   H  13    1.4158     1.8396     2.2900     1.7732     2.7431     2.8059 
   H  14    0.6200     3.1407     1.4157     3.3533     4.3433     3.2400 
   H  15    3.1408     0.6201     3.3533     1.4158     1.8397     1.7320 
   H  16    1.4158     3.6200     0.6200     4.2100     5.1927     2.8059 
   H  17    2.7431     1.4157     3.4849     0.6200     1.4158     3.1269 
   H  18    4.3433     2.2900     5.0104     1.4158     0.6200     4.1077 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.4522     3.6739     0.0000 
   H  16    2.8059     1.6199     3.9665     0.0000 
   H  17    1.3800     3.0000     1.9436     4.0601     0.0000 
   H  18    3.0000     4.6200     2.4522     5.6083     1.6200     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0835228471
   O   2   -0.2963194744
   C   3   -0.0235571943
   C   4   -0.0362273592
   C   5   -0.0545048182
   C   6    0.0415329601
   C   7   -0.0598246547
   C   8   -0.0515291072
   C   9   -0.0433521323
   C  10   -0.0218897084
   C  11    0.1431179203
   H  12    0.0637947803
   H  13    0.0623448062
   H  14    0.0618190610
   H  15    0.0624401025
   H  16    0.0632070863
   H  17    0.0649556357
   H  18    0.1075149433


BOND ANGLES
   4    3    5  Car  Car  Car    120.001
   4    3    8  Car  Car   C2    119.998
   5    3    8  Car  Car   C2    120.001
   3    4    6  Car  Car  Car    119.998
   3    4   12  Car  Car   HC    120.000
   6    4   12  Car  Car   HC    120.002
   3    5    7  Car  Car  Car    120.001
   3    5   13  Car  Car   HC    119.998
   7    5   13  Car  Car   HC    120.002
   1    6    4   Cl  Car  Car    120.001
   1    6    9   Cl  Car  Car    120.001
   4    6    9  Car  Car  Car    119.998
   5    7    9  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    120.002
   9    7   14  Car  Car   HC    119.998
   3    8   10  Car   C2   C2    120.001
   3    8   15  Car   C2   HC    119.997
  10    8   15   C2   C2   HC    120.002
   6    9    7  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    119.998
   7    9   16  Car  Car   HC    120.001
   8   10   11   C2   C2   C2    120.001
   8   10   17   C2   C2   HC    119.998
  11   10   17   C2   C2   HC    120.002
   2   11   10   O2   C2   C2    120.001
   2   11   18   O2   C2   HC    119.998
  10   11   18   C2   C2   HC    120.002


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