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2-bromobutane
2-bromobutane ID: AN-23957
CAS:78-76-2
Supplier:AN PharmaTech Co Ltd

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SMILES:BrC(CC)C	6554
FORMULA: C4H9Br
MASS: 137.0183
EXACT MASS: 135.9887623
INTERATOMIC DISTANCES

             Br   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    1.7320     1.0000     1.7320     0.0000 
   C   5    2.6458     1.7321     1.0001     2.0000     0.0000 
   H   6    0.9341     0.8500     0.9341     1.8500     1.9294     0.0000 
   H   7    2.1829     1.5968     0.6201     2.3452     1.0813     1.2708 
   H   8    1.4156     1.0813     0.6200     2.0296     1.5968     0.4839 
   H   9    1.5200     1.1766     2.1114     0.6200     2.5559     1.9511 
   H  10    2.2901     1.6200     2.2901     0.6200     2.3716     2.4700 
   H  11    2.1114     1.1766     1.5200     0.6200     1.4956     1.9511 
   H  12    2.5121     1.5201     1.1766     1.4956     0.6200     1.9864 
   H  13    3.2380     2.2901     1.6200     2.3716     0.6200     2.5483 
   H  14    2.9083     2.1115     1.1767     2.5558     0.6200     2.0660 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    2.7299     2.2546     0.0000 
   H  10    2.8867     2.6368     0.8768     0.0000 
   H  11    2.0775     1.9809     1.2400     0.8768     0.0000 
   H  12    1.5201     1.7880     2.0940     1.7876     0.9262     0.0000 
   H  13    1.6310     2.2128     2.9703     2.6200     1.7875     0.8768 
   H  14    0.8924     1.6344     3.0739     2.9703     2.0939     1.2399 

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



ATOMIC CHARGES
  Br   1   -0.0883707630
   C   2    0.0118230221
   C   3   -0.0436673320
   C   4   -0.0527367417
   C   5   -0.0642828156
   H   6    0.0414899935
   H   7    0.0273120377
   H   8    0.0273120377
   H   9    0.0240303044
   H  10    0.0240303044
   H  11    0.0240303044
   H  12    0.0230098826
   H  13    0.0230098826
   H  14    0.0230098826


BOND ANGLES
   1    2    3   Br   C3   C3    119.999
   1    2    4   Br   C3   C3    120.001
   1    2    6   Br   C3   HC     59.999
   3    2    4   C3   C3   C3    120.001
   3    2    6   C3   C3   HC     59.999
   4    2    6   C3   C3   HC    179.974
   2    3    5   C3   C3   C3    120.001
   2    3    7   C3   C3   HC    160.003
   2    3    8   C3   C3   HC     80.006
   5    3    7   C3   C3   HC     79.996
   5    3    8   C3   C3   HC    159.993
   7    3    8   HC   C3   HC     79.997
   2    4    9   C3   C3   HC     90.000
   2    4   10   C3   C3   HC    179.974
   2    4   11   C3   C3   HC     90.000
   9    4   10   HC   C3   HC     90.000
   9    4   11   HC   C3   HC    179.974
  10    4   11   HC   C3   HC     90.000
   3    5   12   C3   C3   HC     89.996
   3    5   13   C3   C3   HC    179.974
   3    5   14   C3   C3   HC     90.004
  12    5   13   HC   C3   HC     90.000
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     90.000


TORSION ANGLES
   1    2    3    5    179.974
   1    2    3    7      0.026
   1    2    3    8      0.026
   4    2    3    5      0.026
   4    2    3    7    179.974
   4    2    3    8    179.974
   6    2    3    5    179.974
   6    2    3    7      0.026
   6    2    3    8      0.026
   1    2    4    9      0.026
   1    2    4   10    180.000
   1    2    4   11    179.974
   3    2    4    9    179.974
   3    2    4   10    180.000
   3    2    4   11      0.026
   6    2    4    9    180.000
   6    2    4   10    180.000
   6    2    4   11    180.000
   2    3    5   12      0.026
   2    3    5   13      0.026
   2    3    5   14    179.974
   7    3    5   12    179.974
   7    3    5   13    179.974
   7    3    5   14      0.026
   8    3    5   12    179.974
   8    3    5   13    179.974
   8    3    5   14      0.026


CHIRAL ATOMS
   8    3    5   14      0.026