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1-(chloromethyl)naphthalene
1-(chloromethyl)naphthalene ID: AN-10647
CAS:86-52-2
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCc1c2c(ccc1)cccc2	6845
FORMULA: C11H9Cl
MASS: 176.6422
EXACT MASS: 176.0392780
INTERATOMIC DISTANCES

             Cl   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   C   2    2.6457     0.0000 
   C   3    3.4641     1.0000     0.0000 
   C   4    1.7320     1.0000     1.7320     0.0000 
   C   5    3.0072     1.0417     1.7761     1.7603     0.0000 
   C   6    3.6055     1.7320     1.0000     2.0000     2.6903     0.0000 
   C   7    2.0000     1.7320     2.0000     1.0000     2.6799     1.7320 
   C   8    4.4033     1.7760     1.0416     2.6902     2.0693     1.7603 
   C   9    3.0000     2.0000     1.7320     1.7320     3.0416     1.0000 
   C  10    1.0000     1.7320     2.6457     1.0000     2.0073     3.0000 
   C  11    4.0488     1.8002     2.0694     2.7088     1.0417     3.0694 
   C  12    4.6477     2.0694     1.8002     3.0694     1.8002     2.7088 
   H  13    2.7518     1.4559     2.3301     1.8711     0.6200     3.1812 
   H  14    4.2100     2.2901     1.4158     2.6200     3.1851     0.6200 
   H  15    1.7732     2.2900     2.6199     1.4157     3.1709     2.2900 
   H  16    4.9111     2.3300     1.4559     3.1811     2.6893     1.8710 
   H  17    3.3533     2.6199     2.2900     2.2900     3.6615     1.4157 
   H  18    1.0813     2.1828     3.1512     1.5967     2.1891     3.5889 
   H  19    1.5967     1.4156     2.4060     1.0813     1.4341     2.9561 
   H  20    4.3962     2.3594     2.6893     3.2062     1.4559     3.6893 
   H  21    5.2588     2.6893     2.3594     3.6893     2.3594     3.2062 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0415     0.0000 
   C   9    1.0000     2.6799     0.0000 
   C  10    1.7320     3.5080     2.6457     0.0000 
   C  11    3.5322     1.8001     3.6767     3.0490     0.0000 
   C  12    3.6767     1.0416     3.5322     3.6691     1.0416     0.0000 
   H  13    2.8621     2.6893     3.3913     1.7865     1.4560     2.3594 
   H  14    2.2901     1.8548     1.4158     3.6200     3.4192     2.8838 
   H  15    0.6200     3.6615     1.4158     1.8396     4.0793     4.2811 
   H  16    3.3912     0.6200     2.8620     4.0532     2.3593     1.4559 
   H  17    1.4158     3.1709     0.6200     3.1407     4.2811     4.0793 
   H  18    2.3451     3.9345     3.2657     0.6200     3.2052     3.9564 
   H  19    2.0296     3.1446     2.8114     0.6200     2.4711     3.1700 
   H  20    4.0814     2.3593     4.2806     3.4079     0.6200     1.4558 
   H  21    4.2806     1.4558     4.0814     4.2751     1.4558     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.7143     0.0000 
   H  15    3.2668     2.8059     0.0000 
   H  16    3.3093     1.7531     4.0041     0.0000 
   H  17    4.0041     1.6199     1.6200     3.2668     0.0000 
   H  18    1.7985     4.2079     2.3980     4.5086     3.7574     0.0000 
   H  19    1.1667     3.5651     2.2860     3.7264     3.3700     0.7970 
   H  20    1.6658     4.0334     4.6048     2.8788     4.8890     3.4641 
   H  21    2.8788     3.2971     4.8890     1.6658     4.6048     4.5392 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.7994     0.0000 
   H  21    3.7605     1.6658     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1203772096
   C   2   -0.0135774454
   C   3   -0.0175871638
   C   4   -0.0250863552
   C   5   -0.0537337195
   C   6   -0.0540123575
   C   7   -0.0568458618
   C   8   -0.0540210260
   C   9   -0.0608738526
   C  10    0.0481874936
   C  11   -0.0611577462
   C  12   -0.0611663385
   H  13    0.0623705772
   H  14    0.0623619145
   H  15    0.0620831215
   H  16    0.0623618108
   H  17    0.0617850309
   H  18    0.0478682163
   H  19    0.0478682163
   H  20    0.0617763997
   H  21    0.0617762953


BOND ANGLES
   3    2    4  Car  Car  Car    120.001
   3    2    5  Car  Car  Car    120.884
   4    2    5  Car  Car  Car    119.116
   2    3    6  Car  Car  Car    120.001
   2    3    8  Car  Car  Car    120.879
   6    3    8  Car  Car  Car    119.120
   2    4    7  Car  Car  Car    119.999
   2    4   10  Car  Car   C3    120.001
   7    4   10  Car  Car   C3    120.001
   2    5   11  Car  Car  Car    119.556
   2    5   13  Car  Car   HC    120.218
  11    5   13  Car  Car   HC    120.225
   3    6    9  Car  Car  Car    119.999
   3    6   14  Car  Car   HC    120.001
   9    6   14  Car  Car   HC    120.001
   4    7    9  Car  Car  Car    120.001
   4    7   15  Car  Car   HC    119.998
   9    7   15  Car  Car   HC    120.002
   3    8   12  Car  Car  Car    119.566
   3    8   16  Car  Car   HC    120.214
  12    8   16  Car  Car   HC    120.221
   6    9    7  Car  Car  Car    120.001
   6    9   17  Car  Car   HC    119.998
   7    9   17  Car  Car   HC    120.002
   1   10    4   Cl   C3  Car    120.001
   1   10   18   Cl   C3   HC     80.004
   1   10   19   Cl   C3   HC    159.993
   4   10   18  Car   C3   HC    159.996
   4   10   19  Car   C3   HC     80.006
  18   10   19   HC   C3   HC     79.990
   5   11   12  Car  Car  Car    119.560
   5   11   20  Car  Car   HC    120.215
  12   11   20  Car  Car   HC    120.225
   8   12   11  Car  Car  Car    119.555
   8   12   21  Car  Car   HC    120.220
  11   12   21  Car  Car   HC    120.225


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