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Products Information

naphthalene-2,6-diol 2,6-naphthalenediol
naphthalene-2,6-diol
2,6-naphthalenediol ID: BBC/423
CAS:581-43-1
Supplier:Aronis

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SMILES:c12c(cc(cc2)O)ccc(c1)O	
FORMULA: C10H8O2
MASS: 160.1693
EXACT MASS: 160.0524295
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3333     0.0000 
   C   3    2.3092     1.3329     0.0000 
   C   4    1.3185     2.3008     3.5161     0.0000 
   C   5    2.3034     1.3272     2.3042     2.6625     0.0000 
   C   6    1.3308     2.3055     2.6625     2.2917     3.5179     0.0000 
   C   7    2.2958     2.6612     3.9941     1.3303     2.3122     3.5107 
   C   8    2.6663     2.3042     1.3251     3.9848     3.5156     2.3106 
   C   9    2.3042     2.6580     2.2999     3.5073     3.9852     1.3313 
   C  10    2.6579     2.3041     3.5236     2.3082     1.3349     3.9887 
   O  11    3.9914     3.5180     2.3000     5.3099     4.6042     3.5184 
   O  12    3.5080     3.9868     5.3197     2.3041     3.5224     4.5958 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.7952     0.0000 
   C   9    4.6000     1.3333     0.0000 
   C  10    1.3375     4.6083     4.7927     0.0000 
   O  11    6.0920     1.3251     2.2999     5.7977     0.0000 
   O  12    1.3256     6.0908     5.7868     2.3045     7.3980     0.0000 




ATOMIC CHARGES
   C   1    0.0033831546
   C   2    0.0033831546
   C   3    0.0420293330
   C   4    0.0420293330
   C   5    0.0033831546
   C   6    0.0033831546
   C   7    0.1957452455
   C   8    0.1957452455
   C   9    0.0420293330
   C  10    0.0420293330
   O  11   -0.2865702207
   O  12   -0.2865702207


BOND ANGLES
   2    1    4  Car  Car  Car    120.375
   2    1    6  Car  Car  Car    119.855
   4    1    6  Car  Car  Car    119.770
   1    2    3  Car  Car  Car    120.012
   1    2    5  Car  Car  Car    119.946
   3    2    5  Car  Car  Car    120.042
   2    3    8  Car  Car  Car    120.196
   1    4    7  Car  Car  Car    120.168
   2    5   10  Car  Car  Car    119.888
   1    6    9  Car  Car  Car    119.889
   4    7   10  Car  Car  Car    119.813
   4    7   12  Car  Car   O3    120.349
  10    7   12  Car  Car   O3    119.838
   9    8   11  Car  Car   O3    119.792
   3    8    9  Car  Car  Car    119.792
   3    8   11  Car  Car   O3    120.416
   6    9    8  Car  Car  Car    120.255
   5   10    7  Car  Car  Car    119.811


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