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2-bromo-1-(8-quinolyl)ethanone hydrobromide
2-bromo-1-(8-quinolyl)ethanone hydrobromide ID: AN-27139
CAS:859962-48-4
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCC(=O)c1c2ncccc2ccc1.Br	44118665
FORMULA: C11H9Br2NO
MASS: 331.0033
EXACT MASS: 328.9050879
INTERATOMIC DISTANCES

             Br   1     Br   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    7.2867     0.0000 
   O   3    2.0000     6.2029     0.0000 
   N   4    3.6019     4.9197     1.7165     0.0000 
   C   5    3.4641     4.2126     2.0000     1.0417     0.0000 
   C   6    4.3589     3.2220     3.0000     1.7761     1.0000     0.0000 
   C   7    2.6457     4.6964     1.7320     1.7603     1.0000     1.7320 
   C   8    4.5826     2.7068     3.6055     2.6903     1.7320     1.0000 
   C   9    3.0000     4.3591     2.6457     2.6799     1.7320     2.0000 
   C  10    5.2402     2.9938     3.6460     2.0694     1.7761     1.0417 
   C  11    4.0000     3.4113     3.4641     3.0416     2.0000     1.7320 
   C  12    1.7320     5.6940     1.0000     2.0073     1.7320     2.6457 
   C  13    5.3518     3.9117     3.5164     1.8001     2.0693     1.8001 
   C  14    4.6207     4.7930     2.6753     1.0416     1.8001     2.0693 
   C  15    1.0000     6.3033     1.7320     3.0072     2.6457     3.4641 
   H  16    5.1927     2.0940     4.2100     3.1851     2.2901     1.4158 
   H  17    2.7431     4.8269     2.8292     3.1710     2.2901     2.6200 
   H  18    5.7817     2.4586     4.2482     2.6893     2.3300     1.4559 
   H  19    4.3433     3.3717     4.0130     3.6616     2.6200     2.2901 
   H  20    5.9431     4.0225     4.0699     2.3594     2.6893     2.3594 
   H  21    4.8642     5.3338     2.8697     1.4559     2.3594     2.6893 
   H  22    1.5967     5.7822     2.0295     2.9722     2.4059     3.1022 
   H  23    1.0812     6.5535     2.3451     3.5986     3.1512     3.8917 
   H  24    7.5202     1.0000     6.2023     4.7338     4.2118     3.2209 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    2.6903     1.7603     3.0416     0.0000 
   C  11    1.7320     1.0000     1.0000     2.6799     0.0000 
   C  12    1.0000     3.0000     1.7320     3.5081     2.6457     0.0000 
   C  13    3.0693     2.7087     3.6766     1.0416     3.5321     3.6691 
   C  14    2.7087     3.0693     3.5321     1.8001     3.6766     3.0489 
   C  15    1.7320     3.6055     2.0000     4.4034     3.0000     1.0000 
   H  16    2.6200     0.6200     2.2901     1.8548     1.4158     3.6200 
   H  17    1.4158     2.2901     0.6201     3.6616     1.4158     1.8397 
   H  18    3.1811     1.8710     3.3912     0.6199     2.8620     4.0532 
   H  19    2.2901     1.4158     1.4158     3.1710     0.6201     3.1408 
   H  20    3.6893     3.2062     4.2806     1.4559     4.0814     4.2751 
   H  21    3.2062     3.6893     4.0814     2.3594     4.2806     3.4079 
   H  22    1.4156     3.1102     1.4332     4.0951     2.4267     1.0813 
   H  23    2.1829     3.8982     2.1944     4.8726     3.1671     1.5968 
   H  24    4.8766     3.0086     4.7391     2.6774     3.8851     5.8435 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    4.6476     4.0487     0.0000 
   H  16    2.8837     3.4191     4.2100     0.0000 
   H  17    4.2811     4.0793     1.7733     2.8059     0.0000 
   H  18    1.4558     2.3593     4.9111     1.7531     4.0042     0.0000 
   H  19    4.0793     4.2811     3.3533     1.6200     1.6200     3.2669 
   H  20    0.6201     1.4559     5.2588     3.2971     4.8891     1.6658 
   H  21    1.4559     0.6201     4.3962     4.0334     4.6049     2.8788 
   H  22    4.4680     3.9961     0.6200     3.6980     1.1541     4.5578 
   H  23    5.1912     4.6386     0.6200     4.4781     1.7992     5.3475 
   H  24    3.4197     4.4007     6.5718     2.4719     5.2754     2.0650 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.6049     0.0000 
   H  21    4.8891     1.6658     0.0000 
   H  22    2.7467     5.0874     4.4152     0.0000 
   H  23    3.4185     5.8073     5.0037     0.7971     0.0000 
   H  24    3.9874     3.3915     4.8755     6.1086     6.9012     0.0000 




ATOMIC CHARGES
  Br   1   -0.0833362079
  Br   2   -0.1126262476
   O   3   -0.2911051107
   N   4   -0.2542738462
   C   5    0.0814321637
   C   6    0.0010737809
   C   7    0.0441237632
   C   8   -0.0525261026
   C   9   -0.0491549696
   C  10   -0.0511168411
   C  11   -0.0604104820
   C  12    0.1755160875
   C  13   -0.0429976015
   C  14    0.0282957026
   C  15    0.0664201427
   H  16    0.0624093056
   H  17    0.0625162642
   H  18    0.0624550337
   H  19    0.0617964622
   H  20    0.0632832903
   H  21    0.0829561890
   H  22    0.0463214880
   H  23    0.0463214880
   H  24    0.1126262476


BOND ANGLES
   5    4   14  Car  Nar  Car    119.554
   4    5    6  Nar  Car  Car    120.884
   4    5    7  Nar  Car  Car    119.116
   6    5    7  Car  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   5    6   10  Car  Car  Car    120.884
   8    6   10  Car  Car  Car    119.116
   5    7    9  Car  Car  Car    119.999
   5    7   12  Car  Car   C2    120.001
   9    7   12  Car  Car   C2    120.001
   6    8   11  Car  Car  Car    119.999
   6    8   16  Car  Car   HC    120.001
  11    8   16  Car  Car   HC    120.001
   7    9   11  Car  Car  Car    120.001
   7    9   17  Car  Car   HC    120.002
  11    9   17  Car  Car   HC    119.997
   6   10   13  Car  Car  Car    119.554
   6   10   18  Car  Car   HC    120.218
  13   10   18  Car  Car   HC    120.228
   8   11    9  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    120.002
   9   11   19  Car  Car   HC    119.997
   3   12    7   O2   C2  Car    120.001
   3   12   15   O2   C2   C3    119.999
   7   12   15  Car   C2   C3    120.001
  10   13   14  Car  Car  Car    119.563
  10   13   20  Car  Car   HC    120.217
  14   13   20  Car  Car   HC    120.221
   4   14   13  Nar  Car  Car    119.563
   4   14   21  Nar  Car   HC    120.217
  13   14   21  Car  Car   HC    120.221
   1   15   12   Br   C3   C2    120.001
   1   15   22   Br   C3   HC    159.996
   1   15   23   Br   C3   HC     79.997
  12   15   22   C2   C3   HC     80.004
  12   15   23   C2   C3   HC    160.002
  22   15   23   HC   C3   HC     79.999


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