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Products Information


ID: 1701407856
Supplier:Focus Synthesis LLC.

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SMILES:c1(c(=O)c(ccc(c1)Br)OC)OC	
FORMULA: C9H9BrO3
MASS: 245.0700
EXACT MASS: 243.9735061
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8254     0.0000 
   C   3    0.8236     1.4825     0.0000 
   C   4    1.4882     0.8273     1.8474     0.0000 
   C   5    1.8561     1.4893     1.8477     0.8248     0.0000 
   C   6    1.4911     1.8539     0.8285     1.8479     1.4784     0.0000 
   C   7    1.8554     1.8557     1.4810     1.4860     0.8251     0.8150 
   O   8    1.3624     0.8248     2.1618     1.4328     2.2209     2.6538 
   O   9    0.8131     1.3677     1.4085     2.1684     2.6490     2.2034 
  Br  10    2.1954     2.6628     1.4006     2.6563     2.1817     0.8231 
   O  11    2.2182     1.4289     2.6673     0.8268     1.3676     2.6497 
   C  12    1.5177     1.7393     2.2192     2.5594     3.1957     2.9883 
   C  13    2.4722     1.6529     3.0998     1.4340     2.1420     3.2621 

              C   7      O   8      O   9     Br  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.6744     0.0000 
   O   9    2.6594     1.4450     0.0000 
  Br  10    1.3845     3.4459     2.7955     0.0000 
   O  11    2.1692     1.6504     2.7819     3.4411     0.0000 
   C  12    3.3552     1.3718     0.8248     3.6145     2.9844     0.0000 
   C  13    2.9020     1.4330     2.8244     4.0796     0.8248     2.7901 

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



ATOMIC CHARGES
   C   1    0.1809525289
   C   2    0.2627554180
   C   3    0.0470203396
   C   4    0.1804763960
   C   5    0.0408392153
   C   6    0.0377890599
   C   7    0.0100177727
   O   8   -0.2800499335
   O   9   -0.4680714962
  Br  10   -0.0488940874
   O  11   -0.4680875859
   C  12    0.2526263373
   C  13    0.2526260352


BOND ANGLES
   2    1    3  Car  Car  Car    128.066
   2    1    9  Car  Car   O3    113.173
   3    1    9  Car  Car   O3    118.761
   1    2    4  Car  Car  Car    128.427
   1    2    8  Car  Car   O2    111.291
   4    2    8  Car  Car   O2    120.281
   1    3    6  Car  Car  Car    129.006
   2    4    5  Car  Car  Car    128.707
   2    4   11  Car  Car   O3    119.501
   5    4   11  Car  Car   O3    111.792
   4    5    7  Car  Car  Car    128.496
   3    6    7  Car  Car  Car    128.615
   3    6   10  Car  Car   Br    116.003
   7    6   10  Car  Car   Br    115.382
   5    7    6  Car  Car  Car    128.682
   1    9   12  Car   O3   C3    135.827
   4   11   13  Car   O3   C3    120.503


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