Sign In Join Free

Products Information

[2-(2,4-Dichloro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester
[2-(2,4-Dichloro-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester ID: B204081
CAS:939757-30-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:c1c(ccc(c1Cl)C(CNC(=O)OC(C)(C)C)O)Cl	
FORMULA: C13H17Cl2NO3
MASS: 306.1850
EXACT MASS: 305.0585488
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5855     1.7979     1.5855     1.0374     0.5980     1.0375 
   C   8    2.0749     2.1599     1.7969     1.1969     1.0357     1.5840 
   N   9    2.6099     2.7441     2.3948     1.7948     1.5820     2.0731 
   O  10    1.7969     2.1599     2.0748     1.5839     1.0356     1.1969 
  Cl  11    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
  Cl  12    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   O  13    2.1570     2.3935     2.1570     1.5813     1.1935     1.5813 
   C  14    1.7946     2.1576     2.0729     1.5822     1.0337     1.1946 
   C  15    2.3314     2.7371     2.6708     2.1722     1.6316     1.7380 
   C  16    1.3117     1.5919     1.4750     1.0018     0.4358     0.7406 
   C  17    1.5822     2.0729     2.1578     1.7948     1.1948     1.0337 
   C  18    2.7412     2.9915     2.7412     2.1551     1.7915     2.1551 
   O  19    2.9905     3.3310     3.1653     2.6059     2.1537     2.3905 

              C   7      C   8      N   9      O  10     Cl  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5979     0.0000 
   N   9    1.0356     0.5979     0.0000 
   O  10    0.5979     1.0356     1.1958     0.0000 
  Cl  11    2.3959     2.7441     3.3332     2.7441     0.0000 
  Cl  12    1.1980     1.7959     2.1579     1.0375     2.0749     0.0000 
   O  13    0.5956     0.5968     0.5992     0.5966     2.9914     1.5821 
   C  14    0.5969     1.0357     1.1971     0.0023     2.7419     1.0354 
   C  15    1.1536     1.4308     1.3372     0.5960     3.3126     1.4306 
   C  16    0.3112     0.9018     1.3389     0.5998     2.1857     0.9015 
   C  17    1.0358     1.5825     1.7951     0.5992     2.6081     0.5967 
   C  18    1.1936     1.0337     0.5969     1.0336     3.5894     2.0711 
   O  19    1.5798     1.5802     1.1948     1.1936     3.9227     2.1551 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    0.5979     0.0000 
   C  15    0.8456     0.5979     0.0000 
   C  16    0.8455     0.5979     1.1958     0.0000 
   C  17    1.1959     0.5979     0.8456     0.8456     0.0000 
   C  18    0.5980     1.0357     0.9005     1.4315     1.5820     0.0000 
   O  19    1.0357     1.1959     0.7410     1.7395     1.5820     0.5979 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.0225441532
   C   2    0.0584937341
   C   3    0.0112035453
   C   4   -0.0000757587
   C   5    0.0201042082
   C   6    0.0569435378
   C   7    0.1967309966
   C   8    0.1559967992
   N   9   -0.1656431989
   O  10   -0.2163449693
  Cl  11   -0.0822172751
  Cl  12   -0.0824654245
   O  13   -0.4407964037
   C  14    0.1378771195
   C  15    0.0437421792
   C  16    0.0437421792
   C  17    0.0437421792
   C  18    0.4209883111
   O  19   -0.2245659126


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   1    2   11  Car  Car   Cl    120.004
   3    2   11  Car  Car   Cl    119.995
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    119.991
   6    5    7  Car  Car   C3    120.008
   5    6   12  Car  Car   Cl    120.001
   1    6   12  Car  Car   Cl    120.001
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C3   C3    120.013
   5    7   10  Car   C3   O3    119.991
   8    7   10   C3   C3   O3    119.996
   7    8    9   C3   C3  Nam    120.009
   8    9   18   C3  Nam   C2    119.804
  14   13   18   C3   O3   C2    119.997
  13   14   15   O3   C3   C3     90.000
  13   14   16   O3   C3   C3     89.992
  13   14   17   O3   C3   C3    179.974
  15   14   16   C3   C3   C3    179.974
  15   14   17   C3   C3   C3     90.000
  16   14   17   C3   C3   C3     90.008
   9   18   19  Nam   C2   O2    179.808
   9   18   13  Nam   C2   O3     60.193
  13   18   19   O3   C2   O2    119.999


TORSION ANGLES
   6    1    2    3      0.026
   6    1    2   11    179.974
   1    2    3    4      0.026
  11    2    3    4    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
   4    5    6   12    179.974
   4    5    6    1      0.026
   7    5    6   12      0.026
   7    5    6    1    179.974
  12    6    1    2    179.974
   5    6    1    2      0.026
   4    5    7    8      0.026
   4    5    7   10    179.974
   6    5    7    8    179.974
   6    5    7   10      0.026
   5    7    8    9    179.974
  10    7    8    9      0.026
   7    8    9   18      0.026
   8    9   18   19    179.974
   8    9   18   13      0.026
  18   13   14   15      0.026
  18   13   14   16    179.974
  18   13   14   17    179.974
  14   13   18    9    179.974
  14   13   18   19      0.026


CHIRAL ATOMS
  14   13   18   19      0.026