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2-Bromo-4-tertbutylaniline
2-Bromo-4-tertbutylaniline ID: API-28932
CAS:103273-01-4
Supplier:APIchem

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SMILES:Brc1cc(C(C)(C)C)ccc1N	ChemMol.com
FORMULA: C10H14BrN
MASS: 228.1289
EXACT MASS: 227.0309615
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.0000     0.0000 
   C   3    3.4641     4.0000     0.0000 
   C   4    2.6457     3.0000     1.0000     0.0000 
   C   5    4.3589     5.0000     1.0000     2.0000     0.0000 
   C   6    4.0576     4.1231     1.0000     1.4142     1.4142     0.0000 
   C   7    3.0880     4.1231     1.0000     1.4142     1.4142     2.0000 
   C   8    1.7320     2.6457     1.7320     1.0000     2.6457     2.3942 
   C   9    3.0000     2.6458     1.7321     1.0001     2.6458     1.5060 
   C  10    1.0000     1.7320     2.6457     1.7320     3.6055     3.1196 
   C  11    2.6458     1.7321     2.6458     1.7321     3.6056     2.5036 
   C  12    1.7320     1.0000     3.0000     2.0000     4.0000     3.1623 
   H  13    4.6402     5.0383     1.1766     2.0939     0.6200     1.0698 
   H  14    3.6233     3.5248     1.1766     1.0698     1.9038     0.6200 
   H  15    4.4984     4.3156     1.6200     1.9038     1.9038     0.6200 
   H  16    4.5352     4.7270     1.1766     1.9038     1.0698     0.6200 
   H  17    3.6933     4.7270     1.1766     1.9038     1.0698     2.0939 
   H  18    3.0021     4.3156     1.6200     1.9038     1.9038     2.6200 
   H  19    2.4900     3.5248     1.1766     1.0698     1.9038     2.0939 
   H  20    4.9340     5.6200     1.6200     2.6200     0.6200     1.9038 
   H  21    4.1517     5.0383     1.1766     2.0939     0.6200     1.9038 
   H  22    1.8397     3.1407     1.8396     1.4157     2.6008     2.6814 
   H  23    3.6200     3.1408     1.8397     1.4158     2.6009     1.2564 
   H  24    3.1408     1.8397     3.1408     2.2901     4.0601     2.8388 
   H  25    2.6200     0.6201     4.3433     3.3533     5.3371     4.3348 
   H  26    1.7732     0.6200     4.3433     3.3533     5.3371     4.5758 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5060     0.0000 
   C   9    2.3942     1.7321     0.0000 
   C  10    2.5036     1.0000     2.0000     0.0000 
   C  11    3.1197     2.0000     1.0000     1.7321     0.0000 
   C  12    3.1623     1.7320     1.7321     1.0000     1.0001     0.0000 
   H  13    1.9038     2.9083     2.5121     3.8024     3.5086     4.0478 
   H  14    2.0939     2.0631     0.8901     2.6488     1.8848     2.5815 
   H  15    2.6200     2.9035     1.6788     3.5256     2.6112     3.4095 
   H  16    2.0939     2.8242     2.1242     3.6354     3.1229     3.7556 
   H  17    0.6200     2.1242     2.8243     3.1229     3.6355     3.7556 
   H  18    0.6200     1.6788     2.9036     2.6112     3.5257     3.4095 
   H  19    0.6200     0.8901     2.0632     1.8848     2.6489     2.5815 
   H  20    1.9038     3.2380     3.2380     4.2100     4.2101     4.6200 
   H  21    1.0698     2.5121     2.9083     3.5086     3.8024     4.0478 
   H  22    1.2564     0.6200     2.2901     1.4158     2.6200     2.2900 
   H  23    2.6815     2.2901     0.6200     2.6200     1.4158     2.2901 
   H  24    3.6974     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  25    4.5759     3.1408     2.8292     2.2901     1.8397     1.4158 
   H  26    4.3348     2.8292     3.1408     1.8397     2.2901     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6640     0.0000 
   H  15    1.4142     0.8768     0.0000 
   H  16    0.5374     1.2400     0.8768     0.0000 
   H  17    1.6640     2.3532     2.6924     2.0000     0.0000 
   H  18    2.4531     2.6924     3.2400     2.6924     0.8768     0.0000 
   H  19    2.2910     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  20    0.8768     2.4531     2.2910     1.4142     1.4142     2.2910 
   H  21    1.2400     2.2910     2.4531     1.6640     0.5374     1.4142 
   H  22    2.9813     2.4696     3.2487     3.0083     1.8543     1.2096 
   H  23    2.3258     0.6981     1.2096     1.8543     3.0084     3.2488 
   H  24    3.8896     2.2268     2.8184     3.4536     4.1880     4.1273 
   H  25    5.3106     3.7189     4.4440     4.9517     5.1640     4.8196 
   H  26    5.4346     3.9973     4.8196     5.1640     4.9517     4.4440 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.4531     0.0000 
   H  21    1.6640     0.8768     0.0000 
   H  22    0.6980     3.1407     2.3257     0.0000 
   H  23    2.4697     3.1408     2.9814     2.8059     0.0000 
   H  24    3.2512     4.6469     4.3138     3.2400     1.6200     0.0000 
   H  25    3.9973     5.9543     5.4346     3.6739     3.2380     1.7320 
   H  26    3.7189     5.9543     5.3107     3.2380     3.6739     2.4522 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 



ATOMIC CHARGES
  Br   1   -0.0483865466
   N   2   -0.3571088879
   C   3   -0.0126367745
   C   4   -0.0408190639
   C   5   -0.0560431485
   C   6   -0.0560431485
   C   7   -0.0560431485
   C   8   -0.0422943797
   C   9   -0.0562652496
   C  10    0.0387508781
   C  11   -0.0396955060
   C  12    0.0387071074
   H  13    0.0238039183
   H  14    0.0238039183
   H  15    0.0238039183
   H  16    0.0238039183
   H  17    0.0238039183
   H  18    0.0238039183
   H  19    0.0238039183
   H  20    0.0238039183
   H  21    0.0238039183
   H  22    0.0632026879
   H  23    0.0621039967
   H  24    0.0636308445
   H  25    0.1423525370
   H  26    0.1423525370


BOND ANGLES
  12    2   25  Car  Npl   HC    119.997
  12    2   26  Car  Npl   HC    120.002
  25    2   26   HC  Npl   HC    120.001
   4    3    5  Car   C3   C3    179.974
   4    3    6  Car   C3   C3     90.000
   4    3    7  Car   C3   C3     90.000
   5    3    6   C3   C3   C3     90.000
   5    3    7   C3   C3   C3     90.000
   6    3    7   C3   C3   C3    179.974
   3    4    8   C3  Car  Car    120.001
   3    4    9   C3  Car  Car    119.998
   8    4    9  Car  Car  Car    120.001
   3    5   13   C3   C3   HC     90.000
   3    5   20   C3   C3   HC    179.974
   3    5   21   C3   C3   HC     90.000
  13    5   20   HC   C3   HC     90.000
  13    5   21   HC   C3   HC    179.974
  20    5   21   HC   C3   HC     90.000
   3    6   14   C3   C3   HC     90.000
   3    6   15   C3   C3   HC    179.974
   3    6   16   C3   C3   HC     90.000
  14    6   15   HC   C3   HC     90.000
  14    6   16   HC   C3   HC    179.974
  15    6   16   HC   C3   HC     90.000
   3    7   17   C3   C3   HC     90.000
   3    7   18   C3   C3   HC    179.974
   3    7   19   C3   C3   HC     90.000
  17    7   18   HC   C3   HC     90.000
  17    7   19   HC   C3   HC    179.974
  18    7   19   HC   C3   HC     90.000
   4    8   10  Car  Car  Car    120.001
   4    8   22  Car  Car   HC    119.998
  10    8   22  Car  Car   HC    120.002
   4    9   11  Car  Car  Car    119.998
   4    9   23  Car  Car   HC    120.000
  11    9   23  Car  Car   HC    120.002
   1   10    8   Br  Car  Car    120.001
   1   10   12   Br  Car  Car    119.999
   8   10   12  Car  Car  Car    120.001
   9   11   12  Car  Car  Car    119.998
   9   11   24  Car  Car   HC    120.002
  12   11   24  Car  Car   HC    120.000
   2   12   10  Npl  Car  Car    120.001
   2   12   11  Npl  Car  Car    119.998
  10   12   11  Car  Car  Car    120.001


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