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1-Phenylcyclopropanecarbonitrile
1-Phenylcyclopropanecarbonitrile ID: API-42914
CAS:935-44-4
Supplier:APIchem

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SMILES:N#CC1(CC1)c1ccccc1	ChemMol.com
FORMULA: C10H9N
MASS: 143.1852
EXACT MASS: 143.0734993
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.0000     0.0000 
   C   3    2.2360     1.0000     0.0000 
   C   4    2.9093     1.0000     1.0000     0.0000 
   C   5    2.6457     1.0000     1.9318     1.4142     0.0000 
   C   6    1.0000     1.0000     1.4142     1.9318     1.7320     0.0000 
   C   7    3.6056     1.7321     2.3942     1.5060     1.0001     2.6458 
   C   8    2.6457     1.7320     2.7320     2.3942     1.0000     2.0000 
   C   9    4.3589     2.6458     3.3859     2.5036     1.7321     3.4641 
   C  10    3.6055     2.6457     3.6326     3.1196     1.7320     3.0000 
   C  11    4.3589     3.0000     3.8982     3.1623     2.0000     3.6055 
   H  12    2.7199     1.5968     0.6201     1.2648     2.4656     1.9935 
   H  13    1.7769     1.2648     0.6200     1.5968     2.2647     1.1742 
   H  14    3.2646     1.2648     1.5968     0.6200     1.1742     2.2647 
   H  15    3.4071     1.5968     1.2649     0.6201     1.9935     2.4656 
   H  16    3.8242     1.8397     2.2456     1.2564     1.4158     2.8292 
   H  17    2.2146     1.8396     2.8015     2.6814     1.4157     1.7732 
   H  18    4.9340     3.1408     3.7853     2.8388     2.2901     4.0130 
   H  19    3.8242     3.1407     4.1393     3.6973     2.2900     3.3533 
   H  20    4.9340     3.6200     4.5138     3.7556     2.6200     4.2100 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7320     1.0001     1.0000     0.0000 
   H  12    2.7667     3.3215     3.7662     4.1906     4.3746     0.0000 
   H  13    2.8897     2.9047     3.8574     3.8686     4.2647     0.9499 
   H  14    0.9216     2.1648     1.9048     2.7323     2.6337     1.8799 
   H  15    1.8559     2.9878     2.8051     3.6539     3.5808     1.2154 
   H  16    0.6200     2.2901     1.4158     2.6200     2.2901     2.4916 
   H  17    2.2901     0.6200     2.6200     1.4158     2.2900     3.4175 
   H  18    1.4158     2.6200     0.6200     2.2901     1.4158     4.0970 
   H  19    2.6200     1.4158     2.2901     0.6200     1.4157     4.7177 
   H  20    2.2901     2.2901     1.4158     1.4158     0.6200     4.9810 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.1653     0.0000 
   H  15    1.8799     0.9499     0.0000 
   H  16    2.8149     0.6503     1.4135     0.0000 
   H  17    2.8398     2.5766     3.2984     2.8059     0.0000 
   H  18    4.3013     2.2191     3.0273     1.6200     3.2400     0.0000 
   H  19    4.3176     3.3377     4.2481     3.2400     1.6200     2.8059 
   H  20    4.8847     3.2068     4.1460     2.8059     2.8059     1.6200 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.6199     0.0000 



ATOMIC CHARGES
   N   1   -0.1956383367
   C   2    0.0822704262
   C   3   -0.0286842036
   C   4   -0.0286842036
   C   5   -0.0275028666
   C   6    0.0739342239
   C   7   -0.0570690449
   C   8   -0.0570690449
   C   9   -0.0614543179
   C  10   -0.0614543179
   C  11   -0.0617405424
   H  12    0.0284118558
   H  13    0.0284118558
   H  14    0.0284118558
   H  15    0.0284118558
   H  16    0.0620762009
   H  17    0.0620762009
   H  18    0.0617670217
   H  19    0.0617670217
   H  20    0.0617583600


BOND ANGLES
   3    2    4   C3   C3   C3     59.999
   3    2    5   C3   C3  Car    149.999
   3    2    6   C3   C3   C1     90.000
   4    2    5   C3   C3  Car     90.000
   4    2    6   C3   C3   C1    149.999
   5    2    6  Car   C3   C1    120.001
   2    3    4   C3   C3   C3     60.001
   2    3   12   C3   C3   HC    160.003
   2    3   13   C3   C3   HC    100.007
   4    3   12   C3   C3   HC    100.001
   4    3   13   C3   C3   HC    160.009
  12    3   13   HC   C3   HC     99.990
   2    4    3   C3   C3   C3     59.999
   2    4   14   C3   C3   HC    100.003
   2    4   15   C3   C3   HC    160.007
   3    4   14   C3   C3   HC    160.002
   3    4   15   C3   C3   HC    100.008
  14    4   15   HC   C3   HC     99.989
   2    5    7   C3  Car  Car    119.998
   2    5    8   C3  Car  Car    120.001
   7    5    8  Car  Car  Car    120.001
   1    6    2   N1   C1   C3    179.974
   5    7    9  Car  Car  Car    119.998
   5    7   16  Car  Car   HC    120.000
   9    7   16  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    119.998
  10    8   17  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    119.998
   7    9   18  Car  Car   HC    120.002
  11    9   18  Car  Car   HC    120.000
   8   10   11  Car  Car  Car    120.001
   8   10   19  Car  Car   HC    120.002
  11   10   19  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    120.001
   9   11   20  Car  Car   HC    119.998
  10   11   20  Car  Car   HC    120.001


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