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Products Information

2-Bromo-1-indanone
2-Bromo-1-indanone ID: B184462
CAS:1775-27-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(=O)c2c(CC1Br)cccc2	
FORMULA: C9H7BrO
MASS: 211.0553
EXACT MASS: 209.9680268
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7393     0.0000 
   C   3    0.7426     1.2017     0.0000 
   C   4    1.2027     0.7500     1.2017     0.0000 
   C   5    1.2000     1.2027     0.7426     0.7393     0.0000 
   O   6    0.7472     1.3200     1.3296     1.9264     1.9257     0.0000 
  Br   7    1.3267     1.9244     0.7458     1.9244     1.3267     1.6251 
   C   8    1.3574     0.7426     1.9353     1.2900     1.9033     1.6752 
   C   9    1.9092     1.2972     1.9385     0.7468     1.3583     2.5951 
   C  10    2.0053     1.2875     2.4567     1.4859     2.2139     2.4100 
   C  11    2.2175     1.4900     2.4580     1.2875     2.0044     2.7859 

             Br   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
  Br   7    0.0000 
   C   8    2.6396     0.0000 
   C   9    2.6420     1.4917     0.0000 
   C  10    3.1961     0.7432     1.2879     0.0000 
   C  11    3.1971     1.2879     0.7432     0.7417     0.0000 



ATOMIC CHARGES
   C   1    0.1832162189
   C   2    0.0316399158
   C   3    0.1229114224
   C   4   -0.0180982234
   C   5    0.0456096779
   O   6   -0.2904464284
  Br   7   -0.0729999087
   C   8    0.0025538757
   C   9   -0.0041380966
   C  10    0.0000713377
   C  11   -0.0003197913


BOND ANGLES
   2    1    3  Car   C2   C3    108.379
   2    1    6  Car   C2   O2    125.245
   3    1    6   C3   C2   O2    126.376
   1    2    4   C2  Car  Car    107.719
   1    2    8   C2  Car  Car    132.692
   4    2    8  Car  Car  Car    119.589
   1    3    5   C2   C3   C3    107.803
   1    3    7   C2   C3   Br    126.098
   5    3    7   C3   C3   Br    126.098
   2    4    9  Car  Car  Car    120.143
   2    4    5  Car  Car   C3    107.719
   5    4    9   C3  Car  Car    132.138
   3    5    4   C3   C3  Car    108.379
   2    8   10  Car  Car  Car    120.110
   4    9   11  Car  Car  Car    119.556
   8   10   11  Car  Car  Car    120.301
   9   11   10  Car  Car  Car    120.301


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


CHIRAL ATOMS
   4    9   11   10      0.026