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4-Bromobutyryl chloride
4-Bromobutyryl chloride ID: API-42831
CAS:927-58-2
Supplier:APIchem

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SMILES:BrCCCC(=O)Cl	ChemMol.com
FORMULA: C4H6BrClO
MASS: 185.4468
EXACT MASS: 183.9290545
INTERATOMIC DISTANCES

             Br   1     Cl   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    4.3589     0.0000 
   O   3    3.6055     1.7320     0.0000 
   C   4    1.7320     2.6458     2.0000     0.0000 
   C   5    2.6458     1.7320     1.7320     1.0001     0.0000 
   C   6    1.0000     3.4641     3.0000     1.0000     1.7321     0.0000 
   C   7    3.4641     1.0000     1.0000     1.7321     1.0000     2.6458 
   H   8    2.1828     2.4060     1.4333     0.6199     1.0812     1.5967 
   H   9    1.4155     3.1512     2.1944     0.6199     1.5968     1.0812 
   H  10    2.4059     2.1829     2.3452     1.0813     0.6201     1.4156 
   H  11    3.1512     1.4156     2.0296     1.5968     0.6200     2.1829 
   H  12    1.0813     3.8917     3.5889     1.5967     2.1829     0.6200 
   H  13    1.5967     3.1022     2.9562     1.0813     1.4157     0.6200 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    1.4156     0.0000 
   H   9    2.1829     0.7970     0.0000 
   H  10    1.5968     1.4515     1.6888     0.0000 
   H  11    1.0813     1.6889     2.2064     0.7971     0.0000 
   H  12    3.1512     2.2063     1.6888     1.7320     2.5291     0.0000 
   H  13    2.4060     1.6888     1.4515     0.9350     1.7321     0.7970 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
  Br   1   -0.0917462171
  Cl   2   -0.0434107684
   O   3   -0.2795319830
   C   4   -0.0355559916
   C   5    0.0219026019
   C   6    0.0037657196
   C   7    0.2218058872
   H   8    0.0277530560
   H   9    0.0277530560
   H  10    0.0354286313
   H  11    0.0354286313
   H  12    0.0382036884
   H  13    0.0382036884


BOND ANGLES
   5    4    6   C3   C3   C3    120.001
   5    4    8   C3   C3   HC     79.997
   5    4    9   C3   C3   HC    159.999
   6    4    8   C3   C3   HC    160.002
   6    4    9   C3   C3   HC     80.000
   8    4    9   HC   C3   HC     80.002
   4    5    7   C3   C3   C2    120.001
   4    5   10   C3   C3   HC     79.996
   4    5   11   C3   C3   HC    159.993
   7    5   10   C2   C3   HC    160.003
   7    5   11   C2   C3   HC     80.006
  10    5   11   HC   C3   HC     79.997
   1    6    4   Br   C3   C3    119.999
   1    6   12   Br   C3   HC     80.006
   1    6   13   Br   C3   HC    159.996
   4    6   12   C3   C3   HC    159.996
   4    6   13   C3   C3   HC     80.006
  12    6   13   HC   C3   HC     79.990
   2    7    3   Cl   C2   O2    120.001
   2    7    5   Cl   C2   C3    119.999
   3    7    5   O2   C2   C3    120.001


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