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2-Bromoethyl acetate
2-Bromoethyl acetate ID: API-42834
CAS:927-68-4
Supplier:APIchem

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SMILES:BrCCOC(=O)C	ChemMol.com
FORMULA: C4H7BrO2
MASS: 167.0012
EXACT MASS: 165.9629415
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    3.6055     1.7320     0.0000 
   C   4    1.7320     1.0001     2.0000     0.0000 
   C   5    1.0000     1.7321     3.0000     1.0000     0.0000 
   C   6    3.4641     1.0000     1.0000     1.7321     2.6458     0.0000 
   C   7    4.3589     1.7320     1.7320     2.6458     3.4641     1.0000 
   H   8    2.1828     1.0812     1.4333     0.6199     1.5967     1.4156 
   H   9    1.4155     1.5968     2.1944     0.6199     1.0812     2.1829 
   H  10    1.0813     2.1829     3.5889     1.5967     0.6200     3.1512 
   H  11    1.5967     1.4157     2.9562     1.0813     0.6200     2.4060 
   H  12    4.1517     1.5200     2.1114     2.5121     3.1995     1.1766 
   H  13    4.9339     2.2900     2.2900     3.2380     4.0130     1.6199 
   H  14    4.6402     2.1114     1.5200     2.9083     3.8121     1.1766 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.4060     0.0000 
   H   9    3.1512     0.7970     0.0000 
   H  10    3.8917     2.2063     1.6888     0.0000 
   H  11    3.1022     1.6888     1.4515     0.7970     0.0000 
   H  12    0.6200     2.4199     3.0828     3.5531     2.7563     0.0000 
   H  13    0.6200     3.0231     3.7599     4.4026     3.6063     0.8768 
   H  14    0.6200     2.5475     3.3355     4.2935     3.5240     1.2399 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0882877946
   O   2   -0.4639898420
   O   3   -0.2511659929
   C   4    0.1019710884
   C   5    0.0376324486
   C   6    0.3039693325
   C   7    0.0332311270
   H   8    0.0705600038
   H   9    0.0705600038
   H  10    0.0415221610
   H  11    0.0415221610
   H  12    0.0341584344
   H  13    0.0341584344
   H  14    0.0341584344


BOND ANGLES
   4    2    6   C3   O3   C2    120.001
   2    4    5   O3   C3   C3    120.001
   2    4    8   O3   C3   HC     79.997
   2    4    9   O3   C3   HC    159.999
   5    4    8   C3   C3   HC    160.002
   5    4    9   C3   C3   HC     80.000
   8    4    9   HC   C3   HC     80.002
   1    5    4   Br   C3   C3    119.999
   1    5   10   Br   C3   HC     80.006
   1    5   11   Br   C3   HC    159.996
   4    5   10   C3   C3   HC    159.996
   4    5   11   C3   C3   HC     80.006
  10    5   11   HC   C3   HC     79.990
   2    6    3   O3   C2   O2    120.001
   2    6    7   O3   C2   C3    119.999
   3    6    7   O2   C2   C3    120.001
   6    7   12   C2   C3   HC     89.999
   6    7   13   C2   C3   HC    179.974
   6    7   14   C2   C3   HC     90.001
  12    7   13   HC   C3   HC     90.000
  12    7   14   HC   C3   HC    179.974
  13    7   14   HC   C3   HC     90.000


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