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tert-butyl phenyl carbonate
tert-butyl phenyl carbonate ID: B187215
CAS:6627-89-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(OC(C)(C)C)Oc1ccccc1	
FORMULA: C11H14O3
MASS: 194.2271
EXACT MASS: 194.0942943
INTERATOMIC DISTANCES

              C   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.7411     0.0000 
   O   3    0.7447     1.2875     0.0000 
   O   4    0.7417     1.2843     1.2864     0.0000 
   C   5    1.2875     0.7406     1.9670     1.4900     0.0000 
   C   6    1.2833     1.9612     0.7396     1.4801     2.5708     0.0000 
   C   7    1.9669     1.2876     2.5750     2.2333     0.7432     3.2358 
   C   8    1.4838     1.2827     2.2284     1.2875     0.7458     2.6733 
   C   9    1.8847     1.4692     2.6136     1.8264     0.7425     3.1379 
   C  10    1.4885     2.2296     1.2931     1.2834     2.6815     0.7500 
   C  11    1.9670     2.5750     1.2875     2.2264     3.2402     0.7463 
   C  12    2.2368     2.9779     1.9736     1.9709     3.4144     1.2956 
   C  13    2.5708     3.2353     1.9628     2.6722     3.8584     1.2875 
   C  14    2.6791     3.4038     2.2296     2.5708     3.9329     1.4900 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2915     0.0000 
   C   9    0.9075     0.5695     0.0000 
   C  10    3.4079     2.5709     3.1049     0.0000 
   C  11    3.8626     3.4035     3.8476     1.2921     0.0000 
   C  12    4.1465     3.2440     3.7949     0.7483     1.4875     0.0000 
   C  13    4.5174     3.9258     4.4122     1.4859     0.7396     1.2822 
   C  14    4.6415     3.8583     4.3897     1.2875     1.2859     0.7375 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.7417     0.0000 



ATOMIC CHARGES
   C   1    0.5162216965
   O   2   -0.4250582539
   O   3   -0.3935803945
   O   4   -0.2024375522
   C   5    0.1396567780
   C   6    0.1518741691
   C   7    0.0438071579
   C   8    0.0438071579
   C   9    0.0438071579
   C  10    0.0377154293
   C  11    0.0377154293
   C  12    0.0031345731
   C  13    0.0031345731
   C  14    0.0002020784


BOND ANGLES
   2    1    3   O3   C2   O3    120.116
   2    1    4   O3   C2   O2    120.021
   3    1    4   O3   C2   O2    119.863
   1    2    5   C2   O3   C3    120.673
   1    3    6   C2   O3  Car    119.671
   2    5    7   O3   C3   C3    120.392
   2    5    8   O3   C3   C3    119.306
   2    5    9   O3   C3   C3    164.306
   7    5    8   C3   C3   C3    120.301
   7    5    9   C3   C3   C3     75.301
   8    5    9   C3   C3   C3     45.000
   3    6   10   O3  Car  Car    120.466
   3    6   11   O3  Car  Car    120.105
  10    6   11  Car  Car  Car    119.430
   6   10   12  Car  Car  Car    119.703
   6   11   13  Car  Car  Car    120.105
  10   12   14  Car  Car  Car    120.113
  11   13   14  Car  Car  Car    120.466
  12   14   13  Car  Car  Car    120.184


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