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tert-butyl N-(5-chloro-1,3-benzodioxol-4-yl)carbamate
tert-butyl N-(5-chloro-1,3-benzodioxol-4-yl)carbamate ID: AN-28682
CAS:379229-84-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(NC(=O)OC(C)(C)C)c2OCOc2cc1	21936096
FORMULA: C12H14ClNO4
MASS: 271.6969
EXACT MASS: 271.0611356
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    3.5497     3.7997     0.0000 
   O   4    3.9774     5.0700     1.6095     0.0000 
   O   5    1.0000     1.7320     3.7404     4.5198     0.0000 
   N   6    2.0000     1.7321     2.1709     3.3393     1.7321     0.0000 
   C   7    3.0000     1.0000     4.7720     5.9706     2.0000     2.6458 
   C   8    3.6055     2.0000     5.7538     6.8987     2.6457     3.6056 
   C   9    3.8982     1.4142     5.0756     6.4363     2.9093     3.1196 
   C  10    2.1918     1.4142     4.6671     5.6454     1.2393     2.5036 
   C  11    1.7321     2.6458     1.8227     2.5576     2.0000     1.0000 
   C  12    2.6458     3.4641     0.9941     1.6118     3.0000     1.7320 
   C  13    3.0000     4.3589     1.6117     0.9941     3.6056     2.6457 
   C  14    1.7320     1.0000     3.1698     4.2538     1.0000     1.0001 
   C  15    1.0000     3.0000     2.6956     2.9792     1.7320     1.7321 
   C  16    2.6458     4.5826     2.5575     1.8227     3.4641     3.0000 
   C  17    4.2473     4.7843     0.9940     0.9941     4.5869     3.1209 
   C  18    1.7320     4.0000     2.9792     2.6956     2.6457     2.6458 
   H  19    2.6549     1.9037     5.2871     6.2482     1.7777     3.1229 
   H  20    1.7907     1.9038     4.7087     5.5256     1.0062     2.6113 
   H  21    3.7041     1.0698     4.5121     5.9182     2.7584     2.6488 
   H  22    4.4769     1.9038     5.3498     6.7833     3.4981     3.5257 
   H  23    4.1762     1.9037     5.6510     6.9710     3.1762     3.6354 
   H  24    4.0750     2.0938     5.8927     7.1371     3.0874     3.8024 
   H  25    4.0601     2.6199     6.3653     7.4834     3.1407     4.2100 
   H  26    3.1878     2.0938     5.6794     6.7092     2.2883     3.5086 
   H  27    1.8244     1.0697     4.0471     5.0467     0.8248     1.8848 
   H  28    2.6200     1.8397     1.9729     3.3658     2.2901     0.6200 
   H  29    3.1408     5.1927     3.0271     1.9871     4.0131     3.6200 
   H  30    4.8019     5.4022     1.6056     1.1150     5.1854     3.7405 
   H  31    4.6260     4.8351     1.1149     1.6057     4.8549     3.2671 
   H  32    1.8397     4.3433     3.5979     3.2152     2.8292     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.4142     0.0000 
   C  10    1.0000     1.4142     2.0000     0.0000 
   C  11    3.4641     4.3589     4.0576     3.0881     0.0000 
   C  12    4.3589     5.2915     4.8440     4.0665     1.0000     0.0000 
   C  13    5.1962     6.0828     5.7616     4.7754     1.7320     1.0000 
   C  14    1.7320     2.6457     2.3941     1.5060     1.7321     2.6458 
   C  15    3.6055     4.3589     4.3813     2.9671     1.0001     1.7321 
   C  16    5.2915     6.0828     5.9940     4.6981     2.0000     1.7320 
   C  17    5.7480     6.7223     6.0696     5.5892     2.5961     1.6094 
   C  18    4.5826     5.2915     5.3785     3.8823     1.7321     2.0000 
   H  19    1.1766     1.0697     2.0938     0.6200     3.6933     4.6776 
   H  20    1.6200     1.9038     2.6200     0.6201     3.0021     4.0016 
   H  21    1.1766     1.9038     0.6201     2.0939     3.6233     4.3461 
   H  22    1.6200     1.9038     0.6201     2.6200     4.4985     5.2189 
   H  23    1.1766     1.0698     0.6200     2.0939     4.5352     5.3673 
   H  24    1.1766     0.6200     1.0697     1.9037     4.6403     5.5256 
   H  25    1.6199     0.6200     1.9037     1.9037     4.9340     5.8808 
   H  26    1.1766     0.6201     1.9038     1.0697     4.1517     5.1221 
   H  27    1.1766     1.9038     2.0938     0.6201     2.4900     3.4584 
   H  28    2.8292     3.8242     3.1085     2.8890     1.4158     1.8397 
   H  29    5.8809     6.6486     6.6020     5.2519     2.6200     2.2901 
   H  30    6.3676     7.3423     6.6786     6.2040     3.1878     2.1908 
   H  31    5.8234     6.8150     6.0442     5.7698     2.9160     1.9925 
   H  32    4.8212     5.4428     5.6786     4.0302     2.2901     2.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    2.0000     2.0000     0.0000 
   C  16    1.0000     3.6056     1.7321     0.0000 
   C  17    1.6094     4.1097     3.3000     2.5961     0.0000 
   C  18    1.7321     3.0000     1.0000     1.0001     3.3000     0.0000 
   H  19    5.3636     2.1242     3.5054     5.2361     6.2078     4.3791 
   H  20    4.6051     1.6788     2.6845     4.4046     5.5792     3.5214 
   H  21    5.2915     2.0631     4.0596     5.5993     5.5055     5.0589 
   H  22    6.1679     2.9035     4.9033     6.4691     6.3404     5.9033 
   H  23    6.2578     2.8242     4.7624     6.4244     6.6435     5.7474 
   H  24    6.3723     2.9083     4.7545     6.4560     6.8782     5.7166 
   H  25    6.6486     3.2379     4.8707     6.6018     7.3298     5.7744 
   H  26    5.8448     2.5120     4.0202     5.7523     6.6209     4.9080 
   H  27    4.1962     0.8901     2.4674     4.1829     4.9710     3.4258 
   H  28    2.8292     1.4158     2.2901     3.3533     2.9651     3.1408 
   H  29    1.4158     4.2101     2.2901     0.6200     2.8921     1.4158 
   H  30    1.9925     4.7281     3.8335     2.9160     0.6200     3.7238 
   H  31    2.1908     4.2671     3.7238     3.1878     0.6200     3.8335 
   H  32    2.2901     3.3533     1.4158     1.4158     3.8842     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    2.3532     2.6924     0.0000 
   H  22    2.6923     3.2401     0.8769     0.0000 
   H  23    2.0000     2.6924     1.2400     0.8768     0.0000 
   H  24    1.6639     2.4531     1.6640     1.4142     0.5374     0.0000 
   H  25    1.4142     2.2910     2.4531     2.2910     1.4142     0.8768 
   H  26    0.5373     1.4142     2.2911     2.4531     1.6640     1.2400 
   H  27    1.2400     0.8769     2.0000     2.6924     2.3532     2.2910 
   H  28    3.4950     3.0923     2.5617     3.4198     3.6785     3.9264 
   H  29    5.7716     4.9240     6.2150     7.0833     7.0225     7.0392 
   H  30    6.8219     6.1820     6.1093     6.9372     7.2562     7.4959 
   H  31    6.3895     5.8232     5.4558     6.2580     6.6383     6.9162 
   H  32    4.4679     3.5924     5.4125     6.2316     5.9972     5.9135 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    2.4531     1.6639     0.0000 
   H  28    4.4422     3.8211     2.2904     0.0000 
   H  29    7.1535     6.2950     4.7563     3.9665     0.0000 
   H  30    7.9497     7.2386     5.5864     3.5785     3.1006     0.0000 
   H  31    7.4310     6.7693     5.1501     2.9956     3.5072     0.8294 
   H  32    5.8808     5.0047     3.6457     3.6739     1.6200     4.2780 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    4.4323     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0814947302
   O   2   -0.4444450807
   O   3   -0.4506764141
   O   4   -0.4525329155
   O   5   -0.2260957213
   N   6   -0.2464679186
   C   7    0.1067937826
   C   8   -0.0253132559
   C   9   -0.0253132559
   C  10   -0.0253132559
   C  11    0.1004628988
   C  12    0.1887875259
   C  13    0.1681817552
   C  14    0.4051805522
   C  15    0.0660322452
   C  16   -0.0146393056
   C  17    0.2333204124
   C  18   -0.0378878599
   H  19    0.0267782879
   H  20    0.0267782879
   H  21    0.0267782879
   H  22    0.0267782879
   H  23    0.0267782879
   H  24    0.0267782879
   H  25    0.0267782879
   H  26    0.0267782879
   H  27    0.0267782879
   H  28    0.1583198589
   H  29    0.0655688165
   H  30    0.1165725140
   H  31    0.1165725140
   H  32    0.0633822463


BOND ANGLES
   7    2   14   C3   O3   C2    120.001
  12    3   17  Car   O3   C3    108.101
  13    4   17  Car   O3   C3    108.092
  11    6   14  Car  Nam   C2    119.998
  11    6   28  Car  Nam   HC    120.002
  14    6   28   C2  Nam   HC    120.000
   2    7    8   O3   C3   C3    179.974
   2    7    9   O3   C3   C3     90.000
   2    7   10   O3   C3   C3     90.000
   8    7    9   C3   C3   C3     90.000
   8    7   10   C3   C3   C3     90.000
   9    7   10   C3   C3   C3    179.974
   7    8   24   C3   C3   HC     89.999
   7    8   25   C3   C3   HC    179.974
   7    8   26   C3   C3   HC     89.996
  24    8   25   HC   C3   HC     90.000
  24    8   26   HC   C3   HC    179.974
  25    8   26   HC   C3   HC     90.005
   7    9   21   C3   C3   HC     90.004
   7    9   22   C3   C3   HC    179.974
   7    9   23   C3   C3   HC     90.001
  21    9   22   HC   C3   HC     90.000
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     89.995
   7   10   19   C3   C3   HC     89.999
   7   10   20   C3   C3   HC    179.974
   7   10   27   C3   C3   HC     89.996
  19   10   20   HC   C3   HC     90.005
  19   10   27   HC   C3   HC    179.974
  20   10   27   HC   C3   HC     90.000
   6   11   12  Nam  Car  Car    120.001
   6   11   15  Nam  Car  Car    119.998
  12   11   15  Car  Car  Car    120.001
   3   12   11   O3  Car  Car    132.149
   3   12   13   O3  Car  Car    107.850
  11   12   13  Car  Car  Car    120.001
   4   13   12   O3  Car  Car    107.855
   4   13   16   O3  Car  Car    132.144
  12   13   16  Car  Car  Car    120.001
   2   14    5   O3   C2   O2    120.001
   2   14    6   O3   C2  Nam    119.998
   5   14    6   O2   C2  Nam    120.001
   1   15   11   Cl  Car  Car    120.001
   1   15   18   Cl  Car  Car    120.001
  11   15   18  Car  Car  Car    119.998
  13   16   18  Car  Car  Car    120.001
  13   16   29  Car  Car   HC    120.001
  18   16   29  Car  Car   HC    119.998
   3   17    4   O3   C3   O3    108.101
   3   17   30   O3   C3   HC    167.931
   3   17   31   O3   C3   HC     83.971
   4   17   30   O3   C3   HC     83.968
   4   17   31   O3   C3   HC    167.927
  30   17   31   HC   C3   HC     83.959
  15   18   16  Car  Car  Car    119.998
  15   18   32  Car  Car   HC    120.002
  16   18   32  Car  Car   HC    120.000


TORSION ANGLES
  14    2    7    8      0.026
  14    2    7    9    179.974
  14    2    7   10      0.026
   7    2   14    5      0.026
   7    2   14    6    179.974
  17    3   12   11    179.974
  17    3   12   13      0.026
  12    3   17    4      0.026
  12    3   17   30    179.974
  12    3   17   31    179.974
  17    4   13   12      0.026
  17    4   13   16    179.974
  13    4   17    3      0.026
  13    4   17   30    179.974
  13    4   17   31    179.974
  14    6   11   12    179.974
  14    6   11   15      0.026
  28    6   11   12      0.026
  28    6   11   15    179.974
  11    6   14    2    179.974
  11    6   14    5      0.026
  28    6   14    2      0.026
  28    6   14    5    179.974
   2    7    8   24    179.974
   2    7    8   25    179.974
   2    7    8   26      0.026
   9    7    8   24      0.026
   9    7    8   25      0.026
   9    7    8   26    179.974
  10    7    8   24    179.974
  10    7    8   25    179.974
  10    7    8   26      0.026
   2    7    9   21      0.026
   2    7    9   22    179.974
   2    7    9   23    179.974
   8    7    9   21    179.974
   8    7    9   22      0.026
   8    7    9   23      0.026
  10    7    9   21      0.026
  10    7    9   22    179.974
  10    7    9   23    179.974
   2    7   10   19    179.974
   2    7   10   20      0.026
   2    7   10   27      0.026
   8    7   10   19      0.026
   8    7   10   20    179.974
   8    7   10   27    179.974
   9    7   10   19    179.974
   9    7   10   20      0.026
   9    7   10   27      0.026
   6   11   12    3      0.026
   6   11   12   13    179.974
  15   11   12    3    179.974
  15   11   12   13      0.026
   6   11   15    1      0.026
   6   11   15   18    179.974
  12   11   15    1    179.974
  12   11   15   18      0.026
   3   12   13    4      0.026
   3   12   13   16    179.974
  11   12   13    4    179.974
  11   12   13   16      0.026
   4   13   16   18    179.974
   4   13   16   29      0.026
  12   13   16   18      0.026
  12   13   16   29    179.974
   1   15   18   16    179.974
   1   15   18   32      0.026
  11   15   18   16      0.026
  11   15   18   32    179.974
  13   16   18   15      0.026
  13   16   18   32    179.974
  29   16   18   15    179.974
  29   16   18   32      0.026