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2,3-dihydrobenzo[b][1,4]dioxine-2-carbonitrile
2,3-dihydrobenzo[b][1,4]dioxine-2-carbonitrile
ID: Cs00346
CAS:1008-92-0
Supplier:Clousem

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SMILES:c1ccc2c(c1)OCC(O2)C#N	
FORMULA: C9H7NO2
MASS: 161.1574
EXACT MASS: 161.0476785
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   O   7    4.5689     4.0294     2.6379     1.5230     2.6379     4.0295 
   C   8    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 
   C   9    5.2758     5.4912     4.5690     3.0460     2.6379     4.0295 
   O  10    4.0294     4.5689     4.0295     2.6379     1.5230     2.6379 
   C  11    6.9793     6.6386     5.2759     4.0295     4.5690     6.0921 
   N  12    8.4797     8.0589     6.6386     5.4912     6.0920     7.6150 

              O   7      C   8      C   9      O  10      C  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   O  10    3.0460     2.6379     1.5230     0.0000 
   C  11    2.6380     1.5230     2.6379     4.0295     0.0000 
   N  12    4.0295     3.0460     4.0295     5.4913     1.5230     0.0000 




ATOMIC CHARGES
   C   1    0.0033186858
   C   2    0.0033193064
   C   3    0.0400959193
   C   4    0.1737424040
   C   5    0.1724833309
   C   6    0.0400488847
   O   7   -0.4570497272
   C   8    0.2980759399
   C   9    0.2646032393
   O  10   -0.4672764359
   C  11    0.1206738565
   N  12   -0.1920354038


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.999
   3    4    7  Car  Car   O3    120.000
   5    4    7  Car  Car   O3    120.001
   4    5    6  Car  Car  Car    119.999
   4    5   10  Car  Car   O3    120.001
   6    5   10  Car  Car   O3    120.000
   1    6    5  Car  Car  Car    120.000
   4    7    8  Car   O3   C3    120.000
   7    8    9   O3   C3   C3    119.999
   7    8   11   O3   C3   C1    120.002
   9    8   11   C3   C3   C1    119.999
   8    9   10   C3   C3   O3    119.999
   5   10    9  Car   O3   C3    120.000
   8   11   12   C3   C1   N1    179.974


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


CHIRAL ATOMS
   9    8   11   12    179.974