Sign In Join Free

Products Information

tert-butyl N-[(2-bromophenyl)methyl]carbamate
tert-butyl N-[(2-bromophenyl)methyl]carbamate ID: AN-31196
CAS:162356-90-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Brc1c(CNC(=O)OC(C)(C)C)cccc1	7018300
FORMULA: C12H16BrNO2
MASS: 286.1649
EXACT MASS: 285.0364408
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    3.4641     1.7321     0.0000 
   N   4    3.0000     1.7320     1.7321     0.0000 
   C   5    5.2915     1.0000     2.0000     2.6457     0.0000 
   C   6    6.0828     2.0000     2.6458     3.6055     1.0000     0.0000 
   C   7    5.9940     1.4142     2.9094     3.1196     1.0000     1.4142 
   C   8    4.6981     1.4142     1.2393     2.5036     1.0000     1.4142 
   C   9    2.0000     2.6458     2.0000     1.0001     3.4641     4.3589 
   C  10    3.6056     1.0000     1.0001     1.0000     1.7320     2.6457 
   C  11    1.7320     3.4641     3.0000     1.7321     4.3589     5.2915 
   C  12    1.0000     4.3589     3.6055     2.6458     5.1962     6.0828 
   C  13    2.6458     3.6055     3.6056     2.0000     4.5826     5.5678 
   C  14    1.7320     5.1962     4.5826     3.4641     6.0828     7.0000 
   C  15    3.0000     4.5826     4.5826     3.0000     5.5678     6.5574 
   C  16    2.6457     5.2915     5.0000     3.6056     6.2450     7.2111 
   H  17    6.4560     2.0939     3.0875     3.8024     1.1766     0.6200 
   H  18    6.6018     2.6200     3.1408     4.2100     1.6200     0.6200 
   H  19    5.5993     1.0698     2.7584     2.6488     1.1766     1.9038 
   H  20    6.4690     1.9038     3.4981     3.5256     1.6200     1.9038 
   H  21    6.4244     1.9038     3.1763     3.6354     1.1766     1.0698 
   H  22    5.2360     1.9038     1.7777     3.1229     1.1766     1.0698 
   H  23    4.4046     1.9038     1.0063     2.6112     1.6200     1.9038 
   H  24    4.1828     1.0698     0.8248     1.8848     1.1766     1.9038 
   H  25    5.7523     2.0939     2.2884     3.5086     1.1766     0.6200 
   H  26    2.1943     2.4059     1.4332     1.0813     3.1022     3.9317 
   H  27    1.4332     3.1512     2.1943     1.5968     3.8917     4.7287 
   H  28    3.3533     1.8397     2.2901     0.6200     2.8292     3.8242 
   H  29    3.1408     3.2069     3.4849     1.7732     4.2029     5.2004 
   H  30    1.8397     5.7415     5.0104     4.0130     6.6018     7.4970 
   H  31    3.6200     4.8212     5.0104     3.3533     5.8193     6.8179 
   H  32    3.1407     5.8809     5.6200     4.2101     6.8428     7.8144 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    4.0576     3.0880     0.0000 
   C  10    2.3942     1.5060     1.7321     0.0000 
   C  11    4.8440     4.0664     1.0000     2.6458     0.0000 
   C  12    5.7616     4.7753     1.7320     3.4641     1.0000     0.0000 
   C  13    4.8715     4.5020     1.7321     3.0000     1.0001     1.7321 
   C  14    6.5724     5.7275     2.6457     4.3589     1.7320     1.0000 
   C  15    5.8079     5.5016     2.6458     4.0000     1.7321     2.0000 
   C  16    6.5928     6.0445     3.0000     4.5826     2.0000     1.7320 
   H  17    1.0698     1.9038     4.6403     2.9083     5.5256     6.3723 
   H  18    1.9038     1.9038     4.9340     3.2380     5.8809     6.6486 
   H  19    0.6200     2.0939     3.6234     2.0631     4.3461     5.2916 
   H  20    0.6200     2.6200     4.4985     2.9035     5.2189     6.1678 
   H  21    0.6200     2.0939     4.5353     2.8242     5.3674     6.2579 
   H  22    2.0939     0.6200     3.6933     2.1242     4.6776     5.3636 
   H  23    2.6200     0.6200     3.0021     1.6788     4.0016     4.6051 
   H  24    2.0939     0.6200     2.4901     0.8901     3.4584     4.1962 
   H  25    1.9038     1.0698     4.1517     2.5121     5.1222     5.8449 
   H  26    3.8094     2.5952     0.6200     1.4156     1.5967     2.1829 
   H  27    4.5641     3.3853     0.6199     2.1829     1.0812     1.4155 
   H  28    3.1085     2.8890     1.4158     1.4158     1.8397     2.8292 
   H  29    4.3957     4.2434     1.8397     2.7431     1.4158     2.2901 
   H  30    7.1312     6.1899     3.1407     4.8708     2.2900     1.4158 
   H  31    5.9601     5.8486     3.1408     4.3433     2.2901     2.6200 
   H  32    7.1616     6.6604     3.6200     5.1927     2.6200     2.2901 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7321     1.0000     1.0001     0.0000 
   H  17    5.6972     7.2530     6.6677     7.3846     0.0000 
   H  18    6.1810     7.5792     7.1725     7.8144     0.8768     0.0000 
   H  19    4.3054     6.0631     5.2246     6.0340     1.6640     2.4531 
   H  20    5.1410     6.9313     6.0357     6.8729     1.4142     2.2910 
   H  21    5.4494     7.0993     6.3982     7.1616     0.5374     1.4142 
   H  22    5.1218     6.3252     6.1215     6.6604     1.6640     1.4142 
   H  23    4.5627     5.5863     5.5514     6.0010     2.4531     2.2910 
   H  24    3.8823     5.1350     4.8818     5.4296     2.2910     2.4531 
   H  25    5.5055     6.7943     6.5047     7.0878     1.2400     0.8768 
   H  26    2.3451     3.1512     3.2657     3.5889     4.2724     4.4811 
   H  27    2.0295     2.4059     2.8113     2.9560     5.0646     5.2763 
   H  28    1.7732     3.5192     2.7431     3.4849     3.9264     4.4422 
   H  29    0.6200     2.6200     1.4158     2.2901     5.2761     5.8193 
   H  30    2.6200     0.6200     2.2901     1.4157     7.7766     8.0643 
   H  31    1.4158     2.2901     0.6200     1.4158     6.8758     7.4373 
   H  32    2.2901     1.4158     1.4158     0.6200     7.9748     8.4201 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    2.3532     2.6924     2.0000     0.0000 
   H  23    2.6924     3.2400     2.6924     0.8768     0.0000 
   H  24    2.0000     2.6924     2.3532     1.2400     0.8768     0.0000 
   H  25    2.2910     2.4531     1.6640     0.5374     1.4142     1.6640 
   H  26    3.4494     4.3066     4.2301     3.1807     2.4390     2.0303 
   H  27    4.1667     5.0359     5.0069     3.9621     3.1906     2.8269 
   H  28    2.5618     3.4198     3.6785     3.4950     3.0923     2.2905 
   H  29    3.8094     4.6212     4.9903     4.8566     4.3843     3.6325 
   H  30    6.6358     7.5077     7.6448     6.7752     6.0043     5.6120 
   H  31    5.3575     6.1282     6.5659     6.4649     5.9517     5.2332 
   H  32    6.5928     7.4203     7.7383     7.2769     6.6209     6.0445 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.6650     0.0000 
   H  27    4.4543     0.7971     0.0000 
   H  28    3.8211     1.6620     2.0354     0.0000 
   H  29    5.1981     2.3980     2.2859     1.3800     0.0000 
   H  30    7.2596     3.5955     2.8161     4.1077     3.2400     0.0000 
   H  31    6.8162     3.7574     3.3700     3.0000     1.6200     2.8059 
   H  32    7.7007     4.2079     3.5650     4.0601     2.8059     1.6199 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0499584055
   O   2   -0.4446657569
   O   3   -0.2264582292
   N   4   -0.2769694467
   C   5    0.1067837332
   C   6   -0.0253133907
   C   7   -0.0253133907
   C   8   -0.0253133907
   C   9    0.0410034400
   C  10    0.4010299187
   C  11   -0.0162795272
   C  12    0.0225448441
   C  13   -0.0560237728
   C  14   -0.0474444176
   C  15   -0.0613865478
   C  16   -0.0606970466
   H  17    0.0267782874
   H  18    0.0267782874
   H  19    0.0267782874
   H  20    0.0267782874
   H  21    0.0267782874
   H  22    0.0267782874
   H  23    0.0267782874
   H  24    0.0267782874
   H  25    0.0267782874
   H  26    0.0512917059
   H  27    0.0512917059
   H  28    0.1523383516
   H  29    0.0621119278
   H  30    0.0628642403
   H  31    0.0617678655
   H  32    0.0617910028


BOND ANGLES
   5    2   10   C3   O3   C2    120.001
   9    4   10   C3  Nam   C2    119.998
   9    4   28   C3  Nam   HC    120.000
  10    4   28   C2  Nam   HC    120.002
   2    5    6   O3   C3   C3    179.974
   2    5    7   O3   C3   C3     90.000
   2    5    8   O3   C3   C3     90.000
   6    5    7   C3   C3   C3     90.000
   6    5    8   C3   C3   C3     90.000
   7    5    8   C3   C3   C3    179.974
   5    6   17   C3   C3   HC     90.000
   5    6   18   C3   C3   HC    179.974
   5    6   25   C3   C3   HC     90.000
  17    6   18   HC   C3   HC     90.000
  17    6   25   HC   C3   HC    179.974
  18    6   25   HC   C3   HC     90.000
   5    7   19   C3   C3   HC     90.000
   5    7   20   C3   C3   HC    179.974
   5    7   21   C3   C3   HC     90.000
  19    7   20   HC   C3   HC     90.000
  19    7   21   HC   C3   HC    179.974
  20    7   21   HC   C3   HC     90.000
   5    8   22   C3   C3   HC     90.000
   5    8   23   C3   C3   HC    179.974
   5    8   24   C3   C3   HC     90.000
  22    8   23   HC   C3   HC     90.000
  22    8   24   HC   C3   HC    179.974
  23    8   24   HC   C3   HC     90.000
   4    9   11  Nam   C3  Car    119.998
   4    9   26  Nam   C3   HC     79.998
   4    9   27  Nam   C3   HC    160.007
  11    9   26  Car   C3   HC    160.004
  11    9   27  Car   C3   HC     79.995
  26    9   27   HC   C3   HC     80.009
   2   10    3   O3   C2   O2    120.001
   2   10    4   O3   C2  Nam    120.001
   3   10    4   O2   C2  Nam    119.998
   9   11   12   C3  Car  Car    120.001
   9   11   13   C3  Car  Car    119.998
  12   11   13  Car  Car  Car    120.001
   1   12   11   Br  Car  Car    119.999
   1   12   14   Br  Car  Car    120.001
  11   12   14  Car  Car  Car    120.001
  11   13   15  Car  Car  Car    119.998
  11   13   29  Car  Car   HC    120.000
  15   13   29  Car  Car   HC    120.002
  12   14   16  Car  Car  Car    120.001
  12   14   30  Car  Car   HC    120.002
  16   14   30  Car  Car   HC    119.998
  13   15   16  Car  Car  Car    119.998
  13   15   31  Car  Car   HC    120.002
  16   15   31  Car  Car   HC    120.000
  14   16   15  Car  Car  Car    120.001
  14   16   32  Car  Car   HC    120.001
  15   16   32  Car  Car   HC    119.998


TORSION ANGLES
  10    2    5    6    180.000
  10    2    5    7    179.974
  10    2    5    8      0.026
   5    2   10    3      0.026
   5    2   10    4    179.974
  10    4    9   11    179.974
  10    4    9   26      0.026
  10    4    9   27      0.026
  28    4    9   11      0.026
  28    4    9   26    179.974
  28    4    9   27    179.974
   9    4   10    2    179.974
   9    4   10    3      0.026
  28    4   10    2      0.026
  28    4   10    3    179.974
   2    5    6   17    180.000
   2    5    6   18    180.000
   2    5    6   25    180.000
   7    5    6   17      0.026
   7    5    6   18    180.000
   7    5    6   25    179.974
   8    5    6   17    179.974
   8    5    6   18    180.000
   8    5    6   25      0.026
   2    5    7   19      0.026
   2    5    7   20    180.000
   2    5    7   21    179.974
   6    5    7   19    179.974
   6    5    7   20    180.000
   6    5    7   21      0.026
   8    5    7   19    180.000
   8    5    7   20    180.000
   8    5    7   21    180.000
   2    5    8   22    179.974
   2    5    8   23    180.000
   2    5    8   24      0.026
   6    5    8   22      0.026
   6    5    8   23    180.000
   6    5    8   24    179.974
   7    5    8   22    180.000
   7    5    8   23    180.000
   7    5    8   24    180.000
   4    9   11   12    179.974
   4    9   11   13      0.026
  26    9   11   12      0.026
  26    9   11   13    179.974
  27    9   11   12      0.026
  27    9   11   13    179.974
   9   11   12    1      0.026
   9   11   12   14    179.974
  13   11   12    1    179.974
  13   11   12   14      0.026
   9   11   13   15    179.974
   9   11   13   29      0.026
  12   11   13   15      0.026
  12   11   13   29    179.974
   1   12   14   16    179.974
   1   12   14   30      0.026
  11   12   14   16      0.026
  11   12   14   30    179.974
  11   13   15   16      0.026
  11   13   15   31    179.974
  29   13   15   16    179.974
  29   13   15   31      0.026
  12   14   16   15      0.026
  12   14   16   32    179.974
  30   14   16   15    179.974
  30   14   16   32      0.026
  13   15   16   14      0.026
  13   15   16   32    179.974
  31   15   16   14    179.974
  31   15   16   32      0.026