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5-tert-Butyl-2-iodo-1,3-dimethylbenzene
5-tert-Butyl-2-iodo-1,3-dimethylbenzene
ID: BP-11271
CAS:5122-20-3
Supplier:BroadPharm

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SMILES:c1(cc(c(c(c1)C)I)C)C(C)(C)C	
FORMULA: C12H17I
MASS: 288.1678
EXACT MASS: 288.0374985
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.5000     0.0000 
   C   3    2.1634     1.2471     0.0000 
   C   4    2.1676     1.2543     2.1667     0.0000 
   C   5    1.2471     2.1634     1.2500     2.5014     0.0000 
   C   6    1.2543     2.1676     2.5014     1.2500     2.1667     0.0000 
   C   7    1.2500     3.7500     3.3061     3.3088     2.1634     2.1676 
   I   8    3.7500     1.2500     2.1634     2.1676     3.3061     3.3088 
   C   9    3.3055     2.1625     1.2507     3.3096     2.1654     3.7521 
   C  10    3.3055     2.1625     3.3014     1.2435     3.7449     2.1613 
   C  11    1.7678     3.9528     3.1297     3.9025     1.8828     2.9966 
   C  12    2.5000     5.0000     4.5061     4.5081     3.3061     3.3088 
   C  13    1.7678     3.9528     3.8975     3.1292     2.9901     1.8820 

              C   7      I   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   I   8    5.0000     0.0000 
   C   9    4.3288     2.4978     0.0000 
   C  10    4.3288     2.4978     4.3250     0.0000 
   C  11    1.2500     5.1539     3.8594     5.0703     0.0000 
   C  12    1.2500     6.2500     5.4476     5.4476     1.7678     0.0000 
   C  13    1.2500     5.1539     5.0703     3.8594     2.5000     1.7678 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1   -0.0233983107
   C   2    0.0221242785
   C   3   -0.0170908510
   C   4   -0.0170908510
   C   5   -0.0081437069
   C   6   -0.0081437069
   C   7    0.0189118558
   I   8   -0.0431771555
   C   9    0.0314508872
   C  10    0.0314508872
   C  11    0.0043688911
   C  12    0.0043688911
   C  13    0.0043688911


BOND ANGLES
   5    1    6  Car  Car  Car    120.037
   5    1    7  Car  Car   C3    120.077
   6    1    7  Car  Car   C3    119.887
   4    2    8  Car  Car    I    119.887
   3    2    4  Car  Car  Car    120.037
   3    2    8  Car  Car    I    120.077
   5    3    9  Car  Car   C3    119.982
   2    3    5  Car  Car  Car    120.077
   2    3    9  Car  Car   C3    119.941
   2    4    6  Car  Car  Car    119.887
   2    4   10  Car  Car   C3    119.940
   6    4   10  Car  Car   C3    120.174
   1    5    3  Car  Car  Car    120.077
   1    6    4  Car  Car  Car    119.887
   1    7   11  Car   C3   C3     90.000
   1    7   12  Car   C3   C3    179.974
   1    7   13  Car   C3   C3     90.000
  11    7   12   C3   C3   C3     90.000
  11    7   13   C3   C3   C3    179.974
  12    7   13   C3   C3   C3     90.000


TORSION ANGLES
   8    2    4    6    179.974
   8    2    4   10      0.026
   3    2    4    6      0.026
   3    2    4   10    179.974
   9    3    5    1    179.974
   2    3    5    1      0.026
   2    4    6    1      0.026
  10    4    6    1    179.974
   3    5    1    6      0.026
   3    5    1    7    179.974
   4    6    1    5      0.026
   4    6    1    7    179.974
  11    7    1    5      0.026
  11    7    1    6    179.974
  12    7    1    5    180.000
  12    7    1    6    180.000
  13    7    1    5    179.974
  13    7    1    6      0.026
   4    2    3    5      0.026
   4    2    3    9    179.974
   8    2    3    5    179.974
   8    2    3    9      0.026