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Ethyl 2-bromo-2-methyl propionat
Ethyl 2-bromo-2-methyl propionat ID: B187358
CAS:600-00-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(C(Br)(C)C)OCC	
FORMULA: C6H11BrO2
MASS: 195.0543
EXACT MASS: 193.9942416
INTERATOMIC DISTANCES

              C   1      C   2      O   3     Br   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   O   3    0.8250     1.4280     0.0000 
  Br   4    1.6365     0.8277     2.0953     0.0000 
   O   5    0.8233     1.4250     1.4280     2.2351     0.0000 
   C   6    1.4280     0.8250     2.1821     1.0075     1.6466     0.0000 
   C   7    1.4250     0.8233     1.6466     0.6311     2.1769     1.4280 
   C   8    1.4250     2.1769     1.6466     3.0033     0.8233     2.4699 
   C   9    2.1754     2.8500     2.4657     3.6567     1.4250     2.9693 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    2.8500     0.0000 
   C   9    3.5854     0.8192     0.0000 



ATOMIC CHARGES
   C   1    0.3259161771
   C   2    0.1371939364
   O   3   -0.2492085241
  Br   4   -0.0711806001
   O   5   -0.4479466427
   C   6    0.0226866748
   C   7    0.0226866748
   C   8    0.2085817050
   C   9    0.0512705987


BOND ANGLES
   2    1    3   C3   C2   O2    120.069
   2    1    5   C3   C2   O3    119.863
   3    1    5   O2   C2   O3    120.069
   1    2    4   C2   C3   Br    164.807
   1    2    6   C2   C3   C3    120.069
   1    2    7   C2   C3   C3    119.863
   4    2    6   Br   C3   C3     75.124
   4    2    7   Br   C3   C3     44.944
   6    2    7   C3   C3   C3    120.069
   1    5    8   C2   O3   C3    119.863
   5    8    9   O3   C3   C3    120.365


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