Sign In Join Free

Products Information

3-Bromothiophene-4-boronic acid
3-Bromothiophene-4-boronic acid ID: API-29027
CAS:101084-76-8
Supplier:APIchem

Get a quote


SMILES:c1scc(c1Br)B(O)O	ChemMol.com
FORMULA: C4H4BBrO2S
MASS: 206.8534
EXACT MASS: 205.9208428
INTERATOMIC DISTANCES

              C   1      S   2      C   3      C   4      C   5     Br   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    0.5431     0.0000 
   C   3    0.8756     0.5398     0.0000 
   C   4    0.8734     0.8728     0.5390     0.0000 
   C   5    0.5410     0.8766     0.8755     0.5402     0.0000 
  Br   6    0.9612     1.3977     1.3958     0.9602     0.5370     0.0000 
   B   7    1.3966     1.3954     0.9596     0.5395     0.9616     1.1728 
   O   8    1.6501     1.7965     1.4420     0.9333     1.1243     1.0713 
   O   9    1.7970     1.6491     1.1241     0.9333     1.4431     1.7084 

              B   7      O   8      O   9
              ---------------------------------
   B   7    0.0000 
   O   8    0.5396     0.0000 
   O   9    0.5375     0.9334     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   S   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
  Br   6    0.0000000000
   B   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000


BOND ANGLES
   2    1    5   S2  Car  Car    107.906
   1    2    3  Car   S2  Car    107.908
   2    3    4   S2  Car  Car    108.002
   5    4    7  Car  Car   B2    125.888
   3    4    5  Car  Car  Car    108.425
   3    4    7  Car  Car   B2    125.688
   1    5    4  Car  Car  Car    107.760
   4    5    6  Car  Car   Br    126.094
   1    5    6  Car  Car   Br    126.146
   4    7    8  Car   B2   O3    119.746
   4    7    9  Car   B2   O3    120.130
   8    7    9   O3   B2   O3    120.124


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