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2-fluoro-3-isopropylphenol
2-fluoro-3-isopropylphenol
ID: Cs00258
CAS:1243280-44-5
Supplier:Clousem

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SMILES:c1(cccc(c1F)C(C)C)O	
FORMULA: C9H11FO
MASS: 154.1814
EXACT MASS: 154.0793932
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   F   7    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 
   C   8    4.0294     4.5689     4.0295     2.6379     1.5230     2.6379 
   C   9    5.2758     5.4912     4.5690     3.0460     2.6379     4.0295 
   O  10    1.5230     2.6379     4.0295     4.5690     4.0295     2.6379 
   C  11    4.5690     5.4913     5.2759     4.0296     2.6380     3.0460 

              F   7      C   8      C   9      O  10      C  11
              -------------------------------------------------------
   F   7    0.0000 
   C   8    3.0460     0.0000 
   C   9    4.5691     1.5230     0.0000 
   O  10    3.0460     5.2758     6.6386     0.0000 
   C  11    2.6379     1.5231     2.6380     5.4913     0.0000 



ATOMIC CHARGES
   C   1    0.2225640591
   C   2    0.0443719551
   C   3    0.0031063257
   C   4   -0.0018519618
   C   5    0.0081573631
   C   6    0.1747679626
   F   7   -0.2011296640
   C   8    0.0246664508
   C   9    0.0047610017
   O  10   -0.2841744941
   C  11    0.0047610017


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1   10  Car  Car   O3    119.999
   6    1   10  Car  Car   O3    120.000
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    119.999
   4    5    8  Car  Car   C3    120.001
   6    5    8  Car  Car   C3    120.000
   1    6    5  Car  Car  Car    120.000
   5    6    7  Car  Car    F    119.999
   1    6    7  Car  Car    F    120.001
   5    8    9  Car   C3   C3    120.000
   5    8   11  Car   C3   C3    120.001
   9    8   11   C3   C3   C3    119.999


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