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o-Hydroxybenzoylacetone
o-Hydroxybenzoylacetone
ID: BP-11298
CAS:16636-62-7
Supplier:BroadPharm

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SMILES:C(=O)(c1c(O)cccc1)CC(=O)C	
FORMULA: C10H10O3
MASS: 178.1846
EXACT MASS: 178.0629942
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2507     0.0000 
   C   3    1.2471     2.1625     0.0000 
   C   4    2.1708     1.2543     3.3096     0.0000 
   O   5    1.2500     2.1654     2.1634     2.5050     0.0000 
   C   6    2.1625     3.3054     1.2507     4.3333     2.4978     0.0000 
   O   7    2.4978     3.7484     2.1654     4.5100     2.1625     1.2500 
   O   8    2.5050     2.1676     3.7521     1.2500     2.1708     4.5100 
   C   9    2.1654     1.2500     2.4978     2.1676     3.3074     3.7484 
   C  10    3.3096     2.1667     4.3292     1.2471     3.7521     5.4485 
   C  11    3.3014     4.3250     2.1625     5.4485     3.7449     1.2471 
   C  12    3.3109     2.1676     3.7521     2.5000     4.3330     5.0027 
   C  13    3.7521     2.5014     4.5060     2.1634     4.5087     5.7281 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.3333     0.0000 
   C   9    4.5056     3.3088     0.0000 
   C  10    5.7281     2.1634     2.5014     0.0000 
   C  11    2.1634     5.7281     4.5020     6.4917     0.0000 
   C  12    5.7306     3.7500     1.2543     2.1634     5.7281     0.0000 
   C  13    6.2499     3.3061     2.1667     1.2500     6.6110     1.2471 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1835256221
   C   2    0.0740208088
   C   3    0.1335257749
   C   4    0.1984185046
   O   5   -0.2907708966
   C   6    0.1588401400
   O   7   -0.2955785553
   O   8   -0.2864745860
   C   9    0.0060591923
   C  10    0.0421230051
   C  11    0.0727305791
   C  12    0.0002965256
   C  13    0.0032838853


BOND ANGLES
   2    1    3  Car   C2   C3    119.941
   2    1    5  Car   C2   O2    119.982
   3    1    5   C3   C2   O2    120.077
   1    2    4   C2  Car  Car    120.131
   1    2    9   C2  Car  Car    119.982
   4    2    9  Car  Car  Car    119.887
   1    3    6   C2   C3   C2    119.941
   2    4    8  Car  Car   O3    119.887
   2    4   10  Car  Car  Car    120.037
   8    4   10   O3  Car  Car    120.077
   3    6    7   C3   C2   O2    119.982
   3    6   11   C3   C2   C3    119.941
   7    6   11   O2   C2   C3    120.077
   2    9   12  Car  Car  Car    119.887
   4   10   13  Car  Car  Car    120.077
   9   12   13  Car  Car  Car    120.037
  10   13   12  Car  Car  Car    120.077


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