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1-iodo-4-(4-propylphenyl)benzene
1-iodo-4-(4-propylphenyl)benzene ID: AN-27382
CAS:782477-81-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1ccc(c2ccc(CCC)cc2)cc1	53401151
FORMULA: C15H15I
MASS: 322.1841
EXACT MASS: 322.0218485
INTERATOMIC DISTANCES

              I   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   I   1    0.0000 
   C   2    7.0000     0.0000 
   C   3    6.0000     1.0000     0.0000 
   C   4    7.5498     1.0000     1.7320     0.0000 
   C   5    4.0000     3.0000     2.0000     3.6055     0.0000 
   C   6    5.5678     1.7320     1.0000     2.6457     1.7320     0.0000 
   C   7    5.5678     1.7320     1.0000     2.0000     1.7320     1.7320 
   C   8    4.5826     2.6457     1.7320     3.4641     1.0000     1.0000 
   C   9    4.5826     2.6457     1.7320     3.0000     1.0000     2.0000 
   C  10    3.0000     4.0000     3.0000     4.5826     1.0000     2.6457 
   C  11    8.5440     1.7320     2.6457     1.0000     4.5826     3.4641 
   C  12    2.6457     4.5826     3.6055     5.2915     1.7320     3.0000 
   C  13    2.6457     4.5826     3.6055     5.0000     1.7320     3.4641 
   C  14    1.7320     5.5678     4.5826     6.2450     2.6457     4.0000 
   C  15    1.7320     5.5678     4.5826     6.0000     2.6457     4.3589 
   C  16    1.0000     6.0000     5.0000     6.5574     3.0000     4.5826 
   H  17    7.5856     0.6200     1.5967     1.0813     3.5889     2.1828 
   H  18    6.9193     0.6200     1.0812     1.5968     2.9561     1.4155 
   H  19    7.0009     1.0812     1.4155     0.6200     3.1102     2.4059 
   H  20    7.7497     1.5968     2.1829     0.6200     3.8982     3.1512 
   H  21    5.9770     1.8397     1.4158     2.8292     2.2901     0.6201 
   H  22    5.9770     1.8396     1.4157     1.7732     2.2900     2.2900 
   H  23    4.4187     3.1408     2.2901     4.0130     1.4158     1.4158 
   H  24    4.4186     3.1407     2.2900     3.3533     1.4157     2.6199 
   H  25    8.6289     2.1114     2.9083     1.1766     4.7390     3.8121 
   H  26    9.1610     2.2901     3.2380     1.6200     5.1927     4.0130 
   H  27    8.5036     1.5200     2.5121     1.1766     4.5067     3.1995 
   H  28    3.1408     4.4187     3.4849     5.2100     1.8397     2.7431 
   H  29    3.1407     4.4186     3.4849     4.7206     1.8396     3.5191 
   H  30    1.8397     5.9770     5.0104     6.7056     3.1408     4.3433 
   H  31    1.8396     5.9770     5.0104     6.3328     3.1407     4.8707 

              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    2.6457     1.7320     1.7320     0.0000 
   C  11    3.0000     4.3589     4.0000     5.5678     0.0000 
   C  12    3.4641     2.0000     2.6457     1.0000     6.2450     0.0000 
   C  13    3.0000     2.6457     2.0000     1.0000     6.0000     1.7320 
   C  14    4.3589     3.0000     3.4641     1.7320     7.2111     1.0000 
   C  15    4.0000     3.4641     3.0000     1.7320     7.0000     2.0000 
   C  16    4.5826     3.6055     3.6055     2.0000     7.5498     1.7320 
   H  17    2.3451     3.1512     3.2657     4.5875     1.4156     5.1245 
   H  18    2.0295     2.4059     2.8113     3.9399     2.1829     4.3997 
   H  19    1.4332     3.1021     2.4267     4.0630     1.5967     4.8262 
   H  20    2.1944     3.8917     3.1671     4.8385     1.0812     5.6193 
   H  21    2.2901     1.4158     2.6200     3.1408     3.5192     3.3533 
   H  22    0.6200     2.6199     1.4158     3.1407     2.7431     4.0130 
   H  23    2.6200     0.6201     2.2901     1.8397     4.8708     1.7733 
   H  24    1.4158     2.2900     0.6200     1.8396     4.3433     2.8291 
   H  25    3.0634     4.6402     4.0478     5.6972     0.6200     6.4445 
   H  26    3.6200     4.9340     4.6200     6.1810     0.6200     6.8428 
   H  27    3.0634     4.1517     4.0478     5.5055     0.6200     6.1022 
   H  28    3.5192     1.7733     2.8292     1.4158     6.1257     0.6201 
   H  29    2.7431     2.8291     1.7732     1.4157     5.7153     2.2900 
   H  30    4.8708     3.3533     4.0130     2.2901     7.6540     1.4158 
   H  31    4.3433     4.0130     3.3533     2.2900     7.3297     2.6199 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     1.0000     0.0000 
   H  17    5.1957     6.1176     6.1774     6.5860     0.0000 
   H  18    4.6339     5.3983     5.5908     5.9239     0.7971     0.0000 
   H  19    4.4225     5.7556     5.4215     6.0148     1.4515     1.6888 
   H  20    5.1441     6.5415     6.1381     6.7707     1.6889     2.2064 
   H  21    4.0130     4.3433     4.8708     5.0104     2.1355     1.3414 
   H  22    3.3533     4.8707     4.3433     5.0104     2.3980     2.2859 
   H  23    2.8292     2.7431     3.5192     3.4849     3.5955     2.8161 
   H  24    1.7732     3.5191     2.7431     3.4849     3.7574     3.3700 
   H  25    6.0319     7.3846     7.0274     7.6458     1.9301     2.6421 
   H  26    6.6200     7.8144     7.6200     8.1660     1.8777     2.6726 
   H  27    6.0319     7.0878     7.0274     7.5040     1.0254     1.8217 
   H  28    2.2901     1.4158     2.6200     2.2901     4.9189     4.1585 
   H  29    0.6200     2.6199     1.4158     2.2900     5.0384     4.5519 
   H  30    2.6200     0.6201     2.2901     1.4158     6.5026     5.7571 
   H  31    1.4158     2.2900     0.6200     1.4157     6.5934     6.0473 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.7169     3.3947     0.0000 
   H  22    1.1541     1.7992     2.8059     0.0000 
   H  23    3.6870     4.4691     1.6200     3.2400     0.0000 
   H  24    2.7467     3.4185     3.2400     1.6200     2.8059     0.0000 
   H  25    1.6343     0.8923     3.9475     2.6913     5.1887     4.3108 
   H  26    2.2128     1.6309     4.0130     3.3533     5.4271     4.9591 
   H  27    1.7880     1.5201     3.1552     2.9282     4.6147     4.4626 
   H  28    4.7986     5.5955     3.0000     4.1077     1.3800     3.1269 
   H  29    4.1202     4.7983     4.1077     3.0000     3.1269     1.3800 
   H  30    6.2417     7.0341     4.6200     5.4053     3.0000     4.1077 
   H  31    5.7366     6.4181     5.4053     4.6200     4.1077     3.0000 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    6.3814     6.7056     5.9241     0.0000 
   H  29    5.6906     6.3328     5.8064     2.8059     0.0000 
   H  30    7.8602     8.2482     7.4937     1.6200     3.2400     0.0000 
   H  31    7.3105     7.9482     7.4010     3.2400     1.6200     2.8059 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   I   1   -0.0438151472
   C   2   -0.0279280965
   C   3   -0.0473288809
   C   4   -0.0519142556
   C   5   -0.0178657972
   C   6   -0.0579987953
   C   7   -0.0579987953
   C   8   -0.0537733771
   C   9   -0.0537733771
   C  10   -0.0178220606
   C  11   -0.0649802178
   C  12   -0.0530521550
   C  13   -0.0530521550
   C  14   -0.0480346362
   C  15   -0.0480346362
   C  16    0.0134162260
   H  17    0.0313086285
   H  18    0.0313086285
   H  19    0.0265755462
   H  20    0.0265755462
   H  21    0.0620467287
   H  22    0.0620467287
   H  23    0.0623700159
   H  24    0.0623700159
   H  25    0.0229867700
   H  26    0.0229867700
   H  27    0.0229867700
   H  28    0.0623923568
   H  29    0.0623923568
   H  30    0.0628046475
   H  31    0.0628046475


BOND ANGLES
   3    2    4  Car   C3   C3    120.001
   3    2   17  Car   C3   HC    159.996
   3    2   18  Car   C3   HC     79.997
   4    2   17   C3   C3   HC     80.004
   4    2   18   C3   C3   HC    160.002
  17    2   18   HC   C3   HC     79.999
   2    3    6   C3  Car  Car    120.001
   2    3    7   C3  Car  Car    120.001
   6    3    7  Car  Car  Car    119.999
   2    4   11   C3   C3   C3    120.001
   2    4   19   C3   C3   HC     79.995
   2    4   20   C3   C3   HC    160.002
  11    4   19   C3   C3   HC    160.004
  11    4   20   C3   C3   HC     79.997
  19    4   20   HC   C3   HC     80.007
   8    5    9  Car  Car  Car    119.999
   8    5   10  Car  Car  Car    120.001
   9    5   10  Car  Car  Car    120.001
   3    6    8  Car  Car  Car    120.001
   3    6   21  Car  Car   HC    120.002
   8    6   21  Car  Car   HC    119.997
   3    7    9  Car  Car  Car    120.001
   3    7   22  Car  Car   HC    119.998
   9    7   22  Car  Car   HC    120.002
   5    8    6  Car  Car  Car    120.001
   5    8   23  Car  Car   HC    120.002
   6    8   23  Car  Car   HC    119.997
   5    9    7  Car  Car  Car    120.001
   5    9   24  Car  Car   HC    119.998
   7    9   24  Car  Car   HC    120.002
   5   10   12  Car  Car  Car    120.001
   5   10   13  Car  Car  Car    120.001
  12   10   13  Car  Car  Car    119.999
   4   11   25   C3   C3   HC     90.000
   4   11   26   C3   C3   HC    179.974
   4   11   27   C3   C3   HC     90.000
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000
  10   12   14  Car  Car  Car    120.001
  10   12   28  Car  Car   HC    120.002
  14   12   28  Car  Car   HC    119.997
  10   13   15  Car  Car  Car    120.001
  10   13   29  Car  Car   HC    119.998
  15   13   29  Car  Car   HC    120.002
  12   14   16  Car  Car  Car    120.001
  12   14   30  Car  Car   HC    119.997
  16   14   30  Car  Car   HC    120.002
  13   15   16  Car  Car  Car    120.001
  13   15   31  Car  Car   HC    120.002
  16   15   31  Car  Car   HC    119.998
   1   16   14    I  Car  Car    120.001
   1   16   15    I  Car  Car    120.001
  14   16   15  Car  Car  Car    119.999


TORSION ANGLES
   4    2    3    6    179.974
   4    2    3    7      0.026
  17    2    3    6      0.026
  17    2    3    7    179.974
  18    2    3    6      0.026
  18    2    3    7    179.974
   3    2    4   11    179.974
   3    2    4   19      0.026
   3    2    4   20      0.026
  17    2    4   11      0.026
  17    2    4   19    179.974
  17    2    4   20    179.974
  18    2    4   11      0.026
  18    2    4   19    179.974
  18    2    4   20    179.974
   2    3    6    8    179.974
   2    3    6   21      0.026
   7    3    6    8      0.026
   7    3    6   21    179.974
   2    3    7    9    179.974
   2    3    7   22      0.026
   6    3    7    9      0.026
   6    3    7   22    179.974
   2    4   11   25    179.974
   2    4   11   26    180.000
   2    4   11   27      0.026
  19    4   11   25      0.026
  19    4   11   26    180.000
  19    4   11   27    179.974
  20    4   11   25      0.026
  20    4   11   26    180.000
  20    4   11   27    179.974
   9    5    8    6      0.026
   9    5    8   23    179.974
  10    5    8    6    179.974
  10    5    8   23      0.026
   8    5    9    7      0.026
   8    5    9   24    179.974
  10    5    9    7    179.974
  10    5    9   24      0.026
   8    5   10   12      0.026
   8    5   10   13    179.974
   9    5   10   12    179.974
   9    5   10   13      0.026
   3    6    8    5      0.026
   3    6    8   23    179.974
  21    6    8    5    179.974
  21    6    8   23      0.026
   3    7    9    5      0.026
   3    7    9   24    179.974
  22    7    9    5    179.974
  22    7    9   24      0.026
   5   10   12   14    179.974
   5   10   12   28      0.026
  13   10   12   14      0.026
  13   10   12   28    179.974
   5   10   13   15    179.974
   5   10   13   29      0.026
  12   10   13   15      0.026
  12   10   13   29    179.974
  10   12   14   16      0.026
  10   12   14   30    179.974
  28   12   14   16    179.974
  28   12   14   30      0.026
  10   13   15   16      0.026
  10   13   15   31    179.974
  29   13   15   16    179.974
  29   13   15   31      0.026
  12   14   16    1    179.974
  12   14   16   15      0.026
  30   14   16    1      0.026
  30   14   16   15    179.974
  13   15   16    1    179.974
  13   15   16   14      0.026
  31   15   16    1      0.026
  31   15   16   14    179.974