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tert-butyl 4-(bromomethyl)phenylcarbamate
tert-butyl 4-(bromomethyl)phenylcarbamate
ID: Cs00240
CAS:239074-27-2
Supplier:Clousem

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SMILES:c1cc(ccc1CBr)NC(=O)OC(C)(C)C	
FORMULA: C12H16BrNO2
MASS: 286.1649
EXACT MASS: 285.0364408
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   N   7    4.0015     2.6123     1.4934     2.6123     4.0015     4.5394 
   O   8    6.0624     4.5394     4.0015     5.2502     6.6114     6.9502 
   C   9    6.9502     5.4625     5.2502     6.6149     7.8881     8.0310 
   C  10    8.0310     6.6114     6.6148     8.0366     9.2397     9.2373 
   C  11    5.8849     4.4927     4.6826     6.1740     7.2503     7.1291 
   C  12    8.1620     6.6433     6.1516     7.3508     8.7474     9.1000 
   C  13    4.5394     3.0164     2.6123     4.0071     5.2502     5.4625 
   O  14    4.0015     2.6123     3.0313     4.5543     5.4708     5.2502 
   C  15    2.5423     3.9246     4.4579     3.9247     2.5423     1.4119 
  Br  16    4.1937     5.4076     5.5675     4.5932     3.0729     2.7727 

              N   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    2.6379     0.0000 
   C   9    4.0295     1.5230     0.0000 
   C  10    5.4912     3.0460     1.5230     0.0000 
   C  11    3.8129     2.1539     1.5230     2.1539     0.0000 
   C  12    4.7512     2.1539     1.5230     2.1538     3.0461     0.0000 
   C  13    1.5230     1.5230     2.6379     4.0295     2.2936     3.6464 
   O  14    2.6379     2.6379     3.0460     4.0295     1.8874     4.4309 
   C  15    5.9513     8.3407     9.3760    10.5305     8.3972    10.4856 
  Br  16    7.0146     9.5655    10.7364    11.9867     9.8931    11.7179 

              C  13      O  14      C  15     Br  16
              --------------------------------------------
   C  13    0.0000 
   O  14    1.5230     0.0000 
   C  15    6.8411     6.5097     0.0000 
  Br  16    8.1251     8.0192     1.7826     0.0000 



ATOMIC CHARGES
   C   1   -0.0020705943
   C   2    0.0164129831
   C   3    0.0766855844
   C   4    0.0164129831
   C   5   -0.0020705943
   C   6   -0.0106673257
   N   7   -0.1424422239
   O   8   -0.4405646372
   C   9    0.1378876293
   C  10    0.0437423227
   C  11    0.0437423227
   C  12    0.0437423227
   C  13    0.4251976036
   O  14   -0.2241852266
   C  15    0.0937899260
  Br  16   -0.0756130756


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   2    3    7  Car  Car  Nam    120.001
   4    3    7  Car  Car  Nam    119.999
   3    4    5  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    119.999
   1    6    5  Car  Car  Car    120.000
   5    6   15  Car  Car   C3    119.999
   1    6   15  Car  Car   C3    120.001
   3    7   13  Car  Nam   C2    120.001
   9    8   13   C3   O3   C2    119.999
   8    9   10   O3   C3   C3    179.974
   8    9   11   O3   C3   C3     90.000
   8    9   12   O3   C3   C3     90.000
  10    9   11   C3   C3   C3     90.002
  10    9   12   C3   C3   C3     89.998
  11    9   12   C3   C3   C3    179.974
   7   13   14  Nam   C2   O2    120.000
   7   13    8  Nam   C2   O3    120.001
   8   13   14   O3   C2   O2    119.999
   6   15   16  Car   C3   Br    120.000


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