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3-Chloro-2-nitrotoluene
3-Chloro-2-nitrotoluene ID: B204083
CAS:5367-26-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[N+](=O)(c1c(Cl)cccc1C)[O-]	
FORMULA: C7H6ClNO2
MASS: 171.5810
EXACT MASS: 171.0087061
INTERATOMIC DISTANCES

              N   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2543     0.0000 
   O   3    1.2471     2.1667     0.0000 
   O   4    1.2500     2.1676     2.1634     0.0000 
   C   5    2.1625     1.2435     3.3014     2.4978     0.0000 
   C   6    2.1676     1.2500     2.5014     3.3088     2.1613     0.0000 
  Cl   7    2.4978     2.1613     3.7449     2.1625     1.2500     3.3047 
   C   8    3.7521     2.4978     4.5060     4.5087     2.1676     2.1625 
   C   9    3.3096     2.1625     4.3292     3.7521     1.2543     2.4978 
   C  10    3.3055     2.1613     3.7449     4.3288     2.5000     1.2435 
   C  11    2.5000     2.1676     2.1634     3.7500     3.3055     1.2543 

             Cl   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
  Cl   7    0.0000 
   C   8    3.3088     0.0000 
   C   9    2.1676     1.2500     0.0000 
   C  10    3.7500     1.2543     2.1676     0.0000 
   C  11    4.3288     3.3096     3.7521     2.1625     0.0000 



ATOMIC CHARGES
   N   1    0.0814668976
   C   2    0.2962004629
   O   3   -0.5759934205
   O   4    0.0414985292
   C   5    0.1264501399
   C   6    0.0483461299
  Cl   7   -0.0758502645
   C   8    0.0009471634
   C   9    0.0175787299
   C  10    0.0018587615
   C  11    0.0374968708


BOND ANGLES
   2    1    3  Car  Ntr   O-    120.037
   2    1    4  Car  Ntr   O2    119.887
   3    1    4   O-  Ntr   O2    120.077
   1    2    5  Ntr  Car  Car    119.940
   1    2    6  Ntr  Car  Car    119.887
   5    2    6  Car  Car  Car    120.174
   2    5    7  Car  Car   Cl    120.174
   2    5    9  Car  Car  Car    119.940
   7    5    9   Cl  Car  Car    119.887
   2    6   10  Car  Car  Car    120.174
   2    6   11  Car  Car   C3    119.887
  10    6   11  Car  Car   C3    119.940
   9    8   10  Car  Car  Car    119.887
   5    9    8  Car  Car  Car    119.887
   6   10    8  Car  Car  Car    119.940


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