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1-isocyanato-2-isopropyl-benzene
1-isocyanato-2-isopropyl-benzene ID: AN-40217
CAS:56309-56-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C=Nc1c(C(C)C)cccc1	91797
FORMULA: C10H11NO
MASS: 161.2004
EXACT MASS: 161.0840640
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    4.0000     2.0000     0.0000 
   C   4    3.6055     1.7321     1.0000     0.0000 
   C   5    5.0000     3.0000     1.0000     1.7320     0.0000 
   C   6    3.6056     1.7321     1.0000     1.7320     1.7320     0.0000 
   C   7    2.6458     1.0001     1.7320     1.0000     2.6457     2.0000 
   C   8    4.3589     2.6458     1.7320     1.0000     2.0000     2.6457 
   C   9    2.6458     1.7321     2.6457     1.7320     3.4641     3.0000 
   C  10    4.3589     3.0000     2.6457     1.7320     3.0000     3.4641 
   C  11    3.6055     2.6458     3.0000     2.0000     3.6055     3.6055 
   C  12    1.0000     1.0000     3.0000     2.6458     4.0000     2.6458 
   H  13    4.3433     2.3716     0.6200     1.6200     0.8743     0.8743 
   H  14    4.2047     2.3521     1.1766     2.1114     1.5200     0.6200 
   H  15    3.4849     1.8397     1.6200     2.2901     2.2901     0.6201 
   H  16    5.0383     3.0634     1.1766     1.5200     0.6200     2.1114 
   H  17    5.6200     3.6201     1.6200     2.2901     0.6201     2.2901 
   H  18    5.0383     3.0634     1.1766     2.1114     0.6200     1.5200 
   H  19    3.0148     1.1121     1.1766     1.5200     2.1114     0.6200 
   H  20    4.9340     3.1409     1.8397     1.4158     1.7733     2.8292 
   H  21    2.2146     1.8397     3.1408     2.2901     4.0130     3.3533 
   H  22    4.9340     3.6201     3.1408     2.2901     3.3533     4.0130 
   H  23    3.8242     3.1408     3.6200     2.6200     4.2100     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  12    1.7321     3.4641     2.0000     3.6055     3.0000     0.0000 
   H  13    2.2901     2.2901     3.2380     3.2380     3.6200     3.3533 
   H  14    2.5558     2.9083     3.5505     3.8121     4.0750     3.2567 
   H  15    2.3716     3.2380     3.3533     4.0130     4.0601     2.6008 
   H  16    2.5121     1.4956     3.1995     2.4825     3.1879     4.0478 
   H  17    3.2380     2.3716     4.0130     3.3533     4.0601     4.6201 
   H  18    2.9083     2.5558     3.8121     3.5505     4.0750     4.0477 
   H  19    1.4956     2.5121     2.4825     3.1995     3.1879     2.0404 
   H  20    2.2901     0.6201     2.6200     1.4158     2.2901     4.0131 
   H  21    1.4158     2.6200     0.6201     2.2901     1.4158     1.7732 
   H  22    2.6200     1.4158     2.2901     0.6201     1.4158     4.2101 
   H  23    2.2901     2.2901     1.4158     1.4158     0.6200     3.3533 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.6949     0.0000 
   H  15    1.4158     0.8769     0.0000 
   H  16    1.3470     2.0379     2.7145     0.0000 
   H  17    1.4158     1.9721     2.8060     0.8768     0.0000 
   H  18    0.6949     1.1120     1.9721     1.2399     0.8769     0.0000 
   H  19    1.3470     1.2399     0.8768     2.3520     2.7145     2.0379 
   H  20    2.2901     2.9659     3.4458     1.1752     2.0000     2.3825 
   H  21    3.7058     3.9390     3.6200     3.7870     4.5802     4.3170 
   H  22    3.7058     4.3170     4.5802     2.7824     3.6200     3.9390 
   H  23    4.2400     4.6900     4.6469     3.7712     4.6469     4.6900 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    2.8250     0.0000 
   H  21    2.7824     3.2401     0.0000 
   H  22    3.7870     1.6200     2.8060     0.0000 
   H  23    3.7712     2.8059     1.6200     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.2098527310
   N   2   -0.1676643897
   C   3   -0.0194843360
   C   4   -0.0186034965
   C   5   -0.0585837046
   C   6   -0.0585837046
   C   7    0.0801058207
   C   8   -0.0562864915
   C   9   -0.0351910558
   C  10   -0.0613645098
   C  11   -0.0597114917
   C  12    0.2399378252
   H  13    0.0344102141
   H  14    0.0235458941
   H  15    0.0235458941
   H  16    0.0235458941
   H  17    0.0235458941
   H  18    0.0235458941
   H  19    0.0235458941
   H  20    0.0621022995
   H  21    0.0639034094
   H  22    0.0617681319
   H  23    0.0618228459


BOND ANGLES
   7    2   12  Car   N2   C1    120.001
   4    3    5  Car   C3   C3    120.001
   4    3    6  Car   C3   C3    120.001
   4    3   13  Car   C3   HC    179.974
   5    3    6   C3   C3   C3    119.999
   5    3   13   C3   C3   HC     59.999
   6    3   13   C3   C3   HC     59.999
   3    4    7   C3  Car  Car    120.001
   3    4    8   C3  Car  Car    120.001
   7    4    8  Car  Car  Car    119.999
   3    5   16   C3   C3   HC     90.001
   3    5   17   C3   C3   HC    179.974
   3    5   18   C3   C3   HC     89.999
  16    5   17   HC   C3   HC     89.995
  16    5   18   HC   C3   HC    179.974
  17    5   18   HC   C3   HC     90.005
   3    6   14   C3   C3   HC     89.999
   3    6   15   C3   C3   HC    179.974
   3    6   19   C3   C3   HC     90.001
  14    6   15   HC   C3   HC     90.005
  14    6   19   HC   C3   HC    179.974
  15    6   19   HC   C3   HC     89.995
   2    7    4   N2  Car  Car    120.001
   2    7    9   N2  Car  Car    119.998
   4    7    9  Car  Car  Car    120.001
   4    8   10  Car  Car  Car    120.001
   4    8   20  Car  Car   HC    120.002
  10    8   20  Car  Car   HC    119.997
   7    9   11  Car  Car  Car    120.001
   7    9   21  Car  Car   HC    119.997
  11    9   21  Car  Car   HC    120.002
   8   10   11  Car  Car  Car    120.001
   8   10   22  Car  Car   HC    119.997
  11   10   22  Car  Car   HC    120.002
   9   11   10  Car  Car  Car    119.999
   9   11   23  Car  Car   HC    120.001
  10   11   23  Car  Car   HC    120.001
   1   12    2   O2   C1   N2    179.974


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