Sign In Join Free

Products Information

sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate

sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate ID: BBC/461
CAS:15307-79-6
Supplier:Aronis

Get a quote


SMILES:N(c1c(Cl)cccc1Cl)c1c(CC(=O)[O-])cccc1.[Na+]	
FORMULA: C14H10Cl2NNaO2
MASS: 318.1305
EXACT MASS: 316.9986282
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3287     0.0000 
   C   3    1.3335     2.3043     0.0000 
   C   4    2.3040     3.5171     2.6667     0.0000 
   C   5    2.3000     3.5148     1.3293     2.3029     0.0000 
   C   6    2.2947     1.3250     2.6497     4.5987     3.9790     0.0000 
   C   7    2.2917     1.3206     3.5097     3.9774     4.5917     2.2972 
   C   8    2.6616     3.9903     2.3112     1.3293     1.3333     4.7889 
   O   9    1.3334     2.3041     2.3123     1.3286     2.6591     3.5132 
   O  10    3.5145     4.6008     3.9917     1.3250     3.5142     5.7842 
  Cl  11    2.6500     2.3020     2.2854     4.7840     3.5027     1.3329 
  Cl  12    2.6505     2.3004     3.9839     3.5017     4.7792     3.5155 
  Na  13    4.7154     5.2250     5.7342     3.4749     5.7451     6.5500 
   C  14    3.9862     2.6574     4.7922     6.0899     6.0889     2.3083 
   C  15    2.3106     2.6684     1.3291     3.9958     2.3034     2.3043 
   C  16    3.5084     2.2959     4.6002     5.3056     5.7843     2.6612 
   C  17    3.5053     2.2926     3.9748     5.7841     5.3040     1.3251 
   C  18    3.5154     4.6042     2.3000     3.5161     1.3293     4.7865 
   C  19    3.9899     4.7969     2.6564     4.6063     2.3034     4.6042 
   C  20    3.5247     3.9977     2.3034     4.8002     2.6625     3.5220 

              C   7      C   8      O   9      O  10     Cl  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.7836     0.0000 
   O   9    2.6488     2.3041     0.0000 
   O  10    4.7801     2.2978     2.2968     0.0000 
  Cl  11    3.5129     4.5966     3.9834     6.0789     0.0000 
  Cl  12    1.3334     4.5916     2.2875     3.9696     4.6022     0.0000 
  Na  13    4.6891     4.7584     3.4416     2.6507     7.3117     3.4062 
   C  14    2.3067     6.6477     4.7920     7.0280     3.5277     3.5240 
   C  15    3.9890     3.5248     3.5287     5.3208     1.3190     4.7969 
   C  16    1.3282     6.0835     3.9769     6.0754     3.9941     2.3011 
   C  17    2.6541     6.0835     4.5967     6.8934     2.3042     3.9876 
   C  18    5.7827     2.3029     3.9884     4.6007     3.9753     6.0790 
   C  19    6.0855     3.5194     4.7971     5.7917     3.5099     6.6403 
   C  20    5.3183     3.9958     4.6157     6.0946     2.3001     6.0943 

             Na  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Na  13    0.0000 
   C  14    6.9301     0.0000 
   C  15    6.9700     4.6126     0.0000 
   C  16    5.6797     1.3376     4.7987     0.0000 
   C  17    7.2962     1.3364     3.5125     2.3085     0.0000 
   C  18    6.9904     7.0337     2.6564     6.9001     6.0810     0.0000 
   C  19    8.0353     6.9126     2.3000     7.0340     5.7894     1.3291 
   C  20    8.0285     5.8044     1.3293     6.0989     4.6043     2.3034 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.3293     0.0000 



ATOMIC CHARGES
   N   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   O   9   -0.5000000000
   O  10   -0.5000000000
  Cl  11    0.0000000000
  Cl  12    0.0000000000
  Na  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000


BOND ANGLES
   2    1    3  Car  Npl  Car    119.891
   1    2    6  Npl  Car  Car    119.698
   1    2    7  Npl  Car  Car    119.773
   6    2    7  Car  Car  Car    120.528
   1    3    5  Npl  Car  Car    119.486
   1    3   15  Npl  Car  Car    120.411
   5    3   15  Car  Car  Car    120.103
   8    4    9   C3  Cac O.co2    120.197
   8    4   10   C3  Cac O.co2    119.921
   9    4   10 O.co2  Cac O.co2    119.882
   3    5    8  Car  Car   C3    120.459
   3    5   18  Car  Car  Car    119.795
   8    5   18   C3  Car  Car    119.746
   2    6   11  Car  Car   Cl    120.012
   2    6   17  Car  Car  Car    119.788
  11    6   17   Cl  Car  Car    120.200
   2    7   12  Car  Car   Cl    120.168
   2    7   16  Car  Car  Car    120.172
  12    7   16   Cl  Car  Car    119.661
   4    8    5  Cac   C3  Car    119.746
  16   14   17  Car  Car  Car    119.385
   3   15   20  Car  Car  Car    120.103
   7   16   14  Car  Car  Car    119.835
   6   17   14  Car  Car  Car    120.291
   5   18   19  Car  Car  Car    120.103
  18   19   20  Car  Car  Car    120.103
  15   20   19  Car  Car  Car    119.795


TORSION ANGLES
   6    2    1    3      0.026
   7    2    1    3    179.974
   5    3    1    2    179.974
  15    3    1    2      0.026
   9    4    8    5      0.026
  10    4    8    5    179.974
   8    5    3    1      0.026
   8    5    3   15    179.974
  18    5    3    1    179.974
  18    5    3   15      0.026
  11    6    2    1      0.026
  11    6    2    7    179.974
  17    6    2    1    179.974
  17    6    2    7      0.026
  12    7    2    1      0.026
  12    7    2    6    179.974
  16    7    2    1    179.974
  16    7    2    6      0.026
   4    8    5    3      0.026
   4    8    5   18    179.974
  17   14   16    7      0.026
  20   15    3    1    179.974
  20   15    3    5      0.026
  14   16    7    2      0.026
  14   16    7   12    179.974
  14   17    6    2      0.026
  14   17    6   11    179.974
  19   18    5    3      0.026
  19   18    5    8    179.974
  18   19   20   15      0.026
  19   20   15    3      0.026
   6   17   14   16      0.026
  20   19   18    5      0.026