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4-(Phthalimide)cyclohexanol
4-(Phthalimide)cyclohexanol ID: API-28792
CAS:104618-31-7
Supplier:APIchem

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SMILES:N1(C(=O)c2c(C1=O)cccc2)C1CCC(CC1)O	ChemMol.com
FORMULA: C14H15NO3
MASS: 245.2738
EXACT MASS: 245.1051933
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7426     0.0000 
   C   3    0.7450     1.2000     0.0000 
   C   4    1.2017     0.7393     1.2003     0.0000 
   C   5    1.2058     1.1975     0.7471     0.7375     0.0000 
   C   6    0.7375     1.3212     1.3212     1.9171     1.9212     0.0000 
   O   7    1.3241     0.7457     1.9230     1.3229     1.9199     1.6154 
   O   8    1.3221     1.9170     0.7393     1.9171     1.3258     1.6126 
   C   9    1.2822     1.5505     1.9867     2.2694     2.4736     0.7432 
   C  10    1.2848     1.9880     1.5508     2.4725     2.2765     0.7447 
   C  11    1.9623     2.6088     2.2923     3.1638     3.0141     1.2885 
   C  12    1.9554     2.2877     2.6025     3.0028     3.1610     1.2822 
   C  13    1.9423     1.3625     1.9092     0.7504     1.2843     2.6393 
   C  14    1.9375     1.9034     1.3570     1.2885     0.7432     2.6334 
   C  15    2.2250     2.7320     2.7306     3.3889     3.3931     1.4875 
   O  16    2.9625     3.4547     3.4545     4.1225     4.1274     2.2250 
   C  17    2.4643     2.2196     2.0099     1.4910     1.2875     3.1952 
   C  18    2.4675     2.0117     2.2249     1.2958     1.4879     3.1986 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.6125     0.0000 
   C   9    1.4777     2.3531     0.0000 
   C  10    2.3575     1.4777     1.2875     0.0000 
   C  11    2.8410     2.1665     1.4874     0.7417     0.0000 
   C  12    2.1623     2.8329     0.7375     1.4822     1.2875     0.0000 
   C  13    1.6828     2.5885     2.9064     3.2202     3.9030     3.6436 
   C  14    2.5895     1.6739     3.2133     2.9013     3.6427     3.8912 
   C  15    2.7651     2.7623     1.2885     1.2859     0.7432     0.7468 
   O  16    3.4311     3.4316     1.9609     1.9607     1.2843     1.2864 
   C  17    2.7891     2.4122     3.6882     3.5574     4.2974     4.4016 
   C  18    2.4173     2.7892     3.5591     3.6933     4.4112     4.2948 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4875     0.0000 
   C  15    4.0884     4.0816     0.0000 
   O  16    4.8150     4.8092     0.7375     0.0000 
   C  17    1.2864     0.7468     4.6756     5.4113     0.0000 
   C  18    0.7426     1.2935     4.6793     5.4145     0.7458     0.0000 




ATOMIC CHARGES
   N   1   -0.2245453947
   C   2    0.2550431605
   C   3    0.2550431605
   C   4    0.0583536068
   C   5    0.0583536068
   C   6    0.0831406552
   O   7   -0.2694901053
   O   8   -0.2694901053
   C   9    0.0228901193
   C  10    0.0228901193
   C  11    0.0345938318
   C  12    0.0345938318
   C  13    0.0046728596
   C  14    0.0046728596
   C  15    0.1521265605
   O  16   -0.2231487425
   C  17    0.0001499880
   C  18    0.0001499880


BOND ANGLES
   2    1    3   C2  Nam   C2    107.542
   2    1    6   C2  Nam   C3    126.425
   3    1    6   C2  Nam   C3    126.033
   1    2    4  Nam   C2  Car    108.379
   1    2    7  Nam   C2   O2    125.671
   4    2    7  Car   C2   O2    125.950
   1    3    5  Nam   C2  Car    107.822
   1    3    8  Nam   C2   O2    125.921
   5    3    8  Car   C2   O2    126.256
   2    4   13   C2  Car  Car    132.299
   2    4    5   C2  Car  Car    108.364
   5    4   13  Car  Car  Car    119.337
   3    5   14   C2  Car  Car    131.162
   3    5    4   C2  Car  Car    107.892
   4    5   14  Car  Car  Car    120.946
   1    6    9  Nam   C3   C3    119.975
   1    6   10  Nam   C3   C3    120.190
   9    6   10   C3   C3   C3    119.835
   6    9   12   C3   C3   C3    119.975
   6   10   11   C3   C3   C3    120.188
  10   11   15   C3   C3   C3    119.977
   9   12   15   C3   C3   C3    120.469
   4   13   18  Car  Car  Car    120.429
   5   14   17  Car  Car  Car    119.556
  11   15   16   C3   C3   O3    120.301
  11   15   12   C3   C3   C3    119.556
  12   15   16   C3   C3   O3    120.143
  14   17   18  Car  Car  Car    120.143
  13   18   17  Car  Car  Car    119.589


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


CHIRAL ATOMS
  14   17   18   13      0.026
  14   17   18   13      0.026