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3-bromo-4-chloro-benzaldehyde
3-bromo-4-chloro-benzaldehyde ID: AN-1529
CAS:86265-88-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1cc(ccc1Cl)C=O	14049809
FORMULA: C7H4BrClO
MASS: 219.4631
EXACT MASS: 217.9134044
INTERATOMIC DISTANCES

             Br   1     Cl   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    2.0000     0.0000 
   O   3    4.3589     4.5826     0.0000 
   C   4    2.6457     3.0000     1.7321     0.0000 
   C   5    1.7320     2.6457     2.6458     1.0000     0.0000 
   C   6    3.0000     2.6458     2.0000     1.0001     1.7321     0.0000 
   C   7    1.0000     1.7320     3.4641     1.7320     1.0000     2.0000 
   C   8    2.6458     1.7321     3.0000     1.7321     2.0000     1.0000 
   C   9    1.7320     1.0000     3.6056     2.0000     1.7320     1.7321 
   C  10    3.4641     4.0000     1.0001     1.0000     1.7320     1.7321 
   H  11    1.8397     3.1407     2.8292     1.4157     0.6200     2.2901 
   H  12    3.6200     3.1408     1.7732     1.4158     2.2901     0.6200 
   H  13    3.1408     1.8397     3.3533     2.2901     2.6200     1.4158 
   H  14    3.5191     4.3433     1.4158     1.4158     1.8397     2.2901 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    2.6457     2.6458     3.0000     0.0000 
   H  11    1.4158     2.6200     2.2900     1.8396     0.0000 
   H  12    2.6200     1.4158     2.2901     1.8397     2.8059     0.0000 
   H  13    2.2901     0.6200     1.4158     3.1408     3.2400     1.6200 
   H  14    2.8292     3.1408     3.3533     0.6200     1.7320     2.4522 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    3.6739     0.0000 



ATOMIC CHARGES
  Br   1   -0.0487700650
  Cl   2   -0.0824002931
   O   3   -0.2956995191
   C   4    0.0153095424
   C   5   -0.0361359958
   C   6   -0.0500953450
   C   7    0.0368157653
   C   8   -0.0416608866
   C   9    0.0549369122
   C  10    0.1502326798
   H  11    0.0635845152
   H  12    0.0624848557
   H  13    0.0632595070
   H  14    0.1081383268


BOND ANGLES
   5    4    6  Car  Car  Car    120.001
   5    4   10  Car  Car   C2    120.001
   6    4   10  Car  Car   C2    119.998
   4    5    7  Car  Car  Car    120.001
   4    5   11  Car  Car   HC    119.998
   7    5   11  Car  Car   HC    120.002
   4    6    8  Car  Car  Car    119.998
   4    6   12  Car  Car   HC    120.000
   8    6   12  Car  Car   HC    120.002
   1    7    5   Br  Car  Car    120.001
   1    7    9   Br  Car  Car    119.999
   5    7    9  Car  Car  Car    120.001
   6    8    9  Car  Car  Car    119.998
   6    8   13  Car  Car   HC    120.002
   9    8   13  Car  Car   HC    120.000
   2    9    7   Cl  Car  Car    120.001
   2    9    8   Cl  Car  Car    119.998
   7    9    8  Car  Car  Car    120.001
   3   10    4   O2   C2  Car    119.998
   3   10   14   O2   C2   HC    120.000
   4   10   14  Car   C2   HC    120.002


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