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4-Methoxy-3-nitrobenzaldehyde
4-Methoxy-3-nitrobenzaldehyde ID: CHB18529
CAS:31680-08-7
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)c1cc(c(cc1)OC)[N+](=O)[O-]	
FORMULA: C8H7NO4
MASS: 181.1455
EXACT MASS: 181.0375077
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8399     0.0000 
   C   3    1.4549     0.8400     0.0000 
   C   4    2.2224     1.4549     0.8400     0.0000 
   C   5    2.5200     1.6801     1.4550     0.8400     0.0000 
   C   6    2.2224     1.4550     1.6801     1.4549     0.8400     0.0000 
   C   7    1.4549     0.8400     1.4549     1.6800     1.4549     0.8400 
   O   8    0.8400     1.4549     2.2224     2.9098     3.0287     2.5200 
   N   9    2.9098     2.2224     1.4549     0.8400     1.4549     2.2224 
   O  10    3.6615     2.9099     2.2225     1.4549     1.6800     2.5200 
   O  11    3.0286     2.5200     1.6800     1.4549     2.2225     2.9099 
   O  12    3.3600     2.5200     2.2224     1.4549     0.8399     1.4549 
   C  13    3.8494     3.0287     2.9099     2.2224     1.4549     1.6800 

              C   7      O   8      N   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.6800     0.0000 
   N   9    2.5200     3.6615     0.0000 
   O  10    3.0287     4.3648     0.8400     0.0000 
   O  11    3.0287     3.8494     0.8400     1.4550     0.0000 
   O  12    2.2224     3.8493     1.6800     1.4549     2.5200     0.0000 
   C  13    2.5200     4.2000     2.5200     2.2224     3.3600     0.8400 

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



ATOMIC CHARGES
   C   1    0.2343569297
   C   2    0.0485243899
   C   3    0.0818357264
   C   4    0.3233966625
   C   5    0.2076403187
   C   6    0.0433826139
   C   7    0.0068150626
   O   8   -0.2831419038
   N   9    0.0841050542
   O  10    0.0415856005
   O  11   -0.5759240529
   O  12   -0.4653481904
   C  13    0.2527717887


BOND ANGLES
   2    1    8  Car   C2   O2    120.002
   1    2    3   C2  Car  Car    120.002
   1    2    7   C2  Car  Car    119.999
   3    2    7  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.003
   3    4    9  Car  Car  Ntr    119.999
   5    4    9  Car  Car  Ntr    119.999
   4    5    6  Car  Car  Car    119.999
   4    5   12  Car  Car   O3    119.999
   6    5   12  Car  Car   O3    120.002
   5    6    7  Car  Car  Car    119.999
   2    7    6  Car  Car  Car    120.003
  10    9   11   O2  Ntr   O-    120.003
   4    9   10  Car  Ntr   O2    119.999
   4    9   11  Car  Ntr   O-    119.999
   5   12   13  Car   O3   C3    119.999


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