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1-isocyanatonaphthalene
1-isocyanatonaphthalene ID: AN-24106
CAS:86-84-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C=Nc1c2c(ccc1)cccc2	66589
FORMULA: C11H7NO
MASS: 169.1794
EXACT MASS: 169.0527638
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.0000     0.0000 
   C   3    3.6056     1.7321     0.0000 
   C   4    4.3589     2.6458     1.0000     0.0000 
   C   5    2.6457     1.0000     1.0001     1.7321     0.0000 
   C   6    4.3589     3.0000     1.7321     1.0001     2.0000     0.0000 
   C   7    4.0071     2.0073     1.0416     1.7761     1.7603     2.6903 
   C   8    5.3359     3.5080     1.7760     1.0416     2.6902     1.7603 
   C   9    2.6457     1.7320     1.7321     2.0000     1.0000     1.7320 
   C  10    3.6055     2.6457     2.0000     1.7321     1.7320     1.0000 
   C  11    5.0487     3.0490     1.8001     2.0693     2.7088     3.0694 
   C  12    5.6338     3.6691     2.0693     1.8001     3.0694     2.7088 
   C  13    1.0000     1.0000     2.6458     3.4641     1.7320     3.6055 
   H  14    4.9340     3.6200     2.2901     1.4158     2.6200     0.6200 
   H  15    3.7355     1.7865     1.4559     2.3300     1.8711     3.1812 
   H  16    5.8146     4.0532     2.3299     1.4558     3.1811     1.8710 
   H  17    2.2146     1.8396     2.2901     2.6200     1.4157     2.2900 
   H  18    3.8242     3.1407     2.6200     2.2901     2.2900     1.4157 
   H  19    5.3888     3.4079     2.3593     2.6893     3.2062     3.6893 
   H  20    6.2477     4.2751     2.6893     2.3593     3.6893     3.2062 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0693     0.0000 
   C   9    2.6799     3.0415     0.0000 
   C  10    3.0416     2.6799     1.0000     0.0000 
   C  11    1.0417     1.8001     3.5322     3.6767     0.0000 
   C  12    1.8002     1.0416     3.6767     3.5322     1.0416     0.0000 
   C  13    3.0072     4.4033     2.0000     3.0000     4.0488     4.6477 
   H  14    3.1851     1.8548     2.2901     1.4158     3.4192     2.8838 
   H  15    0.6200     2.6893     2.8621     3.3913     1.4560     2.3594 
   H  16    2.6893     0.6200     3.3912     2.8620     2.3593     1.4559 
   H  17    3.1709     3.6615     0.6200     1.4158     4.0793     4.2811 
   H  18    3.6615     3.1709     1.4158     0.6200     4.2811     4.0793 
   H  19    1.4559     2.3593     4.0814     4.2806     0.6200     1.4558 
   H  20    2.3594     1.4558     4.2806     4.0814     1.4558     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.2100     0.0000 
   H  15    2.7518     3.7143     0.0000 
   H  16    4.9111     1.7531     3.3093     0.0000 
   H  17    1.7732     2.8059     3.2668     4.0041     0.0000 
   H  18    3.3533     1.6199     4.0041     3.2668     1.6200     0.0000 
   H  19    4.3962     4.0334     1.6658     2.8788     4.6048     4.8890 
   H  20    5.2588     3.2971     2.8788     1.6658     4.8890     4.6048 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.6658     0.0000 



ATOMIC CHARGES
   O   1   -0.2098526132
   N   2   -0.1673342430
   C   3    0.0083286091
   C   4   -0.0158311467
   C   5    0.0843756677
   C   6   -0.0539002784
   C   7   -0.0519754901
   C   8   -0.0539642282
   C   9   -0.0348518689
   C  10   -0.0591360648
   C  11   -0.0611015893
   C  12   -0.0611649260
   C  13    0.2399473011
   H  14    0.0623633019
   H  15    0.0624272126
   H  16    0.0623625142
   H  17    0.0639136498
   H  18    0.0618407982
   H  19    0.0617770932
   H  20    0.0617763008


BOND ANGLES
   5    2   13  Car   N2   C1    120.001
   4    3    5  Car  Car  Car    119.998
   4    3    7  Car  Car  Car    120.886
   5    3    7  Car  Car  Car    119.116
   3    4    6  Car  Car  Car    119.998
   3    4    8  Car  Car  Car    120.882
   6    4    8  Car  Car  Car    119.120
   2    5    3   N2  Car  Car    119.998
   2    5    9   N2  Car  Car    120.001
   3    5    9  Car  Car  Car    120.001
   4    6   10  Car  Car  Car    120.001
   4    6   14  Car  Car   HC    119.998
  10    6   14  Car  Car   HC    120.001
   3    7   11  Car  Car  Car    119.554
   3    7   15  Car  Car   HC    120.221
  11    7   15  Car  Car   HC    120.225
   4    8   12  Car  Car  Car    119.563
   4    8   16  Car  Car   HC    120.216
  12    8   16  Car  Car   HC    120.221
   5    9   10  Car  Car  Car    120.001
   5    9   17  Car  Car   HC    119.998
  10    9   17  Car  Car   HC    120.002
   6   10    9  Car  Car  Car    120.001
   6   10   18  Car  Car   HC    119.998
   9   10   18  Car  Car   HC    120.002
   7   11   12  Car  Car  Car    119.560
   7   11   19  Car  Car   HC    120.215
  12   11   19  Car  Car   HC    120.225
   8   12   11  Car  Car  Car    119.555
   8   12   20  Car  Car   HC    120.220
  11   12   20  Car  Car   HC    120.225
   1   13    2   O2   C1   N2    179.974


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