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tert-butyl 3-ethynylphenylcarbamate
tert-butyl 3-ethynylphenylcarbamate
ID: BP-11672
CAS:185619-66-3
Supplier:BroadPharm

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SMILES:C(=O)(Nc1cc(C#C)ccc1)OC(C)(C)C	
FORMULA: C13H15NO2
MASS: 217.2637
EXACT MASS: 217.1102787
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.1586     0.0000 
   N   3    0.6010     2.0740     0.0000 
   C   4    2.6092     0.5975     2.6092     0.0000 
   O   5    0.5975     1.7958     1.0375     2.1586     0.0000 
   O   6    0.5958     2.7407     1.0362     3.1651     1.0341     0.0000 
   C   7    1.0398     1.5831     0.6000     2.1571     1.1985     1.5839 
   C   8    1.0375     2.1595     1.5869     2.3958     0.6010     1.1964 
   C   9    1.8000     0.5954     1.5878     1.1929     1.5865     2.3958 
   C  10    1.2000     1.0341     1.0398     1.5805     1.0378     1.7958 
   C  11    2.0776     1.5821     1.5865     2.1549     2.1600     2.6108 
   C  12    1.5863     1.7939     1.0378     2.3914     1.7960     2.0740 
   C  13    1.5870     2.0761     2.0792     2.1606     1.0417     1.7975 
   C  14    1.1964     2.7415     1.7974     2.9916     1.0362     1.0375 
   C  15    1.5821     2.6069     2.1588     2.7415     1.1964     1.5829 
   C  16    2.1636     1.0375     1.8000     1.5821     2.0776     2.7456 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7995     0.0000 
   C   9    1.0398     2.0776     0.0000 
   C  10    0.6010     1.5863     0.6000     0.0000 
   C  11    1.0378     2.7469     1.0375     1.1985     0.0000 
   C  12    0.5975     2.3970     1.1985     1.0375     0.6000     0.0000 
   C  13    2.1640     0.6011     2.1630     1.7996     2.9981     2.7475 
   C  14    2.1600     0.5958     2.6108     2.0740     3.1695     2.7442 
   C  15    2.3949     0.5954     2.6092     2.1571     3.3331     2.9924 
   C  16    1.2000     2.6150     0.6010     1.0398     0.5975     1.0378 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.0362     0.0000 
   C  15    0.5958     0.5975     0.0000 
   C  16    2.7501     3.1138     3.1695     0.0000 



ATOMIC CHARGES
   C   1    0.4251978289
   C   2   -0.0511663322
   N   3   -0.1424222829
   C   4   -0.0091803669
   O   5   -0.4405646366
   O   6   -0.2241852256
   C   7    0.0773125624
   C   8    0.1378876293
   C   9    0.0438653872
   C  10    0.0249687780
   C  11    0.0019617219
   C  12    0.0167479400
   C  13    0.0437423227
   C  14    0.0437423227
   C  15    0.0437423227
   C  16    0.0083500282


BOND ANGLES
   3    1    5  Nam   C2   O3    119.917
   3    1    6  Nam   C2   O2    119.944
   5    1    6   O3   C2   O2    120.140
   4    2    9   C1   C1  Car    179.650
   1    3    7   C2  Nam  Car    119.944
   1    5    8   C2   O3   C3    119.917
   3    7   10  Nam  Car  Car    119.944
   3    7   12  Nam  Car  Car    120.140
  10    7   12  Car  Car  Car    119.917
   5    8   13   O3   C3   C3    120.118
   5    8   14   O3   C3   C3    119.944
   5    8   15   O3   C3   C3    179.847
  13    8   14   C3   C3   C3    119.939
  13    8   15   C3   C3   C3     59.729
  14    8   15   C3   C3   C3     60.210
   2    9   10   C1  Car  Car    119.790
   2    9   16   C1  Car  Car    120.266
  10    9   16  Car  Car  Car    119.944
   7   10    9  Car  Car  Car    119.944
  12   11   16  Car  Car  Car    120.140
   7   12   11  Car  Car  Car    120.140
   9   16   11  Car  Car  Car    119.917


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