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2-chloro-2-(4'-ethynylphenylhydrazono)acetic acid ethyl ester
2-chloro-2-(4'-ethynylphenylhydrazono)acetic acid ethyl ester
ID: BP-12172
Supplier:BroadPharm

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SMILES:C(=N\Nc1ccc(C#C)cc1)(/C(=O)OCC)\Cl	
FORMULA: C12H11ClN2O2
MASS: 250.6809
EXACT MASS: 250.0509053
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   C   3    0.6010     1.0416     0.0000 
   C   4    3.3397     2.7475     3.7472     0.0000 
   C   5    3.9292     3.3343     4.3228     0.5953     0.0000 
   N   6    1.0375     0.5975     1.5869     2.4006     2.9959     0.0000 
   O   7    1.0362     1.2000     0.5958     3.6502     4.1972     1.7974 
  Cl   8    0.6000     1.0398     1.0398     3.5991     4.1944     1.1985 
   C   9    2.7514     2.1640     3.1780     0.5975     1.1928     1.8032 
   C  10    1.5869     1.0375     2.0791     1.7996     2.3949     0.6010 
   O  11    1.0375     1.5869     0.5975     4.3240     4.9045     2.0750 
   C  12    2.6173     2.0792     3.1208     1.0378     1.5804     1.5910 
   C  13    2.4006     1.7996     2.7514     1.0375     1.5820     1.5891 
   C  14    2.0792     1.5870     2.6173     1.5863     2.1570     1.0417 
   C  15    1.7995     1.1985     2.1639     1.5870     2.1588     1.0398 
   C  16    1.5869     2.0791     1.0375     4.7608     5.3275     2.6131 
   C  17    2.0750     2.6131     1.5829     5.3286     5.9010     3.1125 

              O   7     Cl   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Cl   8    1.5839     0.0000 
   C   9    3.1208     3.0017     0.0000 
   C  10    2.1628     1.7995     1.2021     0.0000 
   O  11    1.0341     1.1985     3.7472     2.6131     0.0000 
   C  12    3.1772     2.7514     0.6000     1.0417     3.6499     0.0000 
   C  13    2.6177     2.7501     0.6010     1.0399     3.3397     1.0398 
   C  14    2.7500     2.1640     1.0398     0.6011     3.1167     0.6010 
   C  15    2.0791     2.1629     1.0417     0.6000     2.7474     1.2021 
   C  16    1.1964     1.7995     4.2014     3.1166     0.6010     4.1583 
   C  17    1.7939     2.1600     4.7608     3.6457     1.0375     4.6846 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.2000     0.0000 
   C  15    0.6011     1.0399     0.0000 
   C  16    3.7472     3.6499     3.1738     0.0000 
   C  17    4.3240     4.1542     3.7431     0.5975     0.0000 



ATOMIC CHARGES
   C   1    0.2329515912
   N   2   -0.1405317463
   C   3    0.3717605743
   C   4   -0.0512078662
   C   5   -0.0091808803
   N   6   -0.1161616332
   O   7   -0.2421372833
  Cl   8   -0.0532448669
   C   9    0.0426554003
   C  10    0.0915314510
   O  11   -0.4437548121
   C  12    0.0096546173
   C  13    0.0096546173
   C  14    0.0188774617
   C  15    0.0188774617
   C  16    0.2089728365
   C  17    0.0512830772


BOND ANGLES
   2    1    3   N2   C2   C2    120.113
   2    1    8   N2   C2   Cl    119.944
   3    1    8   C2   C2   Cl    119.944
   1    2    6   C2   N2  Npl    119.917
   1    3    7   C2   C2   O2    119.944
   1    3   11   C2   C2   O3    119.917
   7    3   11   O2   C2   O3    120.140
   5    4    9   C1   C1  Car    179.655
   2    6   10   N2  Npl  Car    119.917
   4    9   12   C1  Car  Car    120.140
   4    9   13   C1  Car  Car    119.917
  12    9   13  Car  Car  Car    119.944
   6   10   14  Npl  Car  Car    120.118
   6   10   15  Npl  Car  Car    119.944
  14   10   15  Car  Car  Car    119.939
   3   11   16   C2   O3   C3    119.917
   9   12   14  Car  Car  Car    119.944
   9   13   15  Car  Car  Car    120.118
  10   14   12  Car  Car  Car    120.118
  10   15   13  Car  Car  Car    119.939
  11   16   17   O3   C3   C3    119.917


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    8      0.026
   7    3    1    2      0.026
   7    3    1    8    179.974
  11    3    1    2    179.974
  11    3    1    8      0.026
   5    4    9   12      0.026
   5    4    9   13    179.974
  10    6    2    1    179.974
   4    9   12   14    179.974
  13    9   12   14      0.026
  14   10    6    2    179.974
  15   10    6    2      0.026
  16   11    3    1    179.974
  16   11    3    7      0.026
   9   12   14   10      0.026
   9   13   15   10      0.026
  12   14   10    6    179.974
  12   14   10   15      0.026
  13   15   10    6    179.974
  13   15   10   14      0.026
  17   16   11    3    179.974
  15   13    9    4    179.974
  15   13    9   12      0.026