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3-Bromothiophene-2-carbaldehyde
3-Bromothiophene-2-carbaldehyde ID: API-42872
CAS:930-96-1
Supplier:APIchem

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SMILES:Brc1c(scc1)C=O	ChemMol.com
FORMULA: C5H3BrOS
MASS: 191.0457
EXACT MASS: 189.9087977
INTERATOMIC DISTANCES

             Br   1      S   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   S   2    2.5876     0.0000 
   O   3    3.1718     2.0886     0.0000 
   C   4    1.7820     0.9999     1.7320     0.0000 
   C   5    1.0000     1.6180     2.6767     1.0000     0.0000 
   C   6    1.7820     1.6180     3.3318     1.6180     1.0000     0.0000 
   C   7    2.5876     0.9999     3.0608     1.6180     1.6180     1.0000 
   C   8    2.1756     1.7819     1.0000     0.9999     1.7820     2.5876 
   H   9    1.9763     2.2159     3.9407     2.2160     1.4537     0.6200 
   H  10    3.1609     1.4537     3.5405     2.2160     2.2160     1.4537 
   H  11    2.0050     2.3266     1.4158     1.4158     1.9172     2.8491 

              C   7      C   8      H   9      H  10      H  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.5875     0.0000 
   H   9    1.4538     3.1609     0.0000 
   H  10    0.6200     3.1609     1.7288     0.0000 
   H  11    3.0317     0.6201     3.3664     3.6317     0.0000 



ATOMIC CHARGES
  Br   1   -0.0490288794
   S   2   -0.0929350834
   O   3   -0.2951151552
   C   4    0.0652453058
   C   5    0.0351434372
   C   6   -0.0400361865
   C   7   -0.0225809492
   C   8    0.1578036327
   H   9    0.0634035381
   H  10    0.0693751930
   H  11    0.1087251468


BOND ANGLES
   4    2    7  Car   S2  Car    108.007
   2    4    5   S2  Car  Car    107.998
   2    4    8   S2  Car   C2    126.003
   5    4    8  Car  Car   C2    125.998
   1    5    4   Br  Car  Car    126.000
   1    5    6   Br  Car  Car    126.001
   4    5    6  Car  Car  Car    107.998
   5    6    7  Car  Car  Car    107.998
   5    6    9  Car  Car   HC    125.997
   7    6    9  Car  Car   HC    126.004
   2    7    6   S2  Car  Car    107.998
   2    7   10   S2  Car   HC    126.013
   6    7   10  Car  Car   HC    125.989
   3    8    4   O2   C2  Car    120.006
   3    8   11   O2   C2   HC    119.994
   4    8   11  Car   C2   HC    120.000


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