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4-Isopropoxybenzoic acid
4-Isopropoxybenzoic acid ID: B184384
CAS:13205-46-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(c1ccc(OC(C)C)cc1)O	
FORMULA: C10H12O3
MASS: 180.2005
EXACT MASS: 180.0786442
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7432     0.0000 
   O   3    0.7458     1.2894     0.0000 
   C   4    1.2879     0.7417     1.9686     0.0000 
   C   5    1.2875     0.7447     1.4864     1.2864     0.0000 
   O   6    2.9759     2.2326     3.4081     1.9693     1.9673     0.0000 
   C   7    2.2255     1.4822     2.6755     1.2833     1.2822     0.7504 
   O   8    0.7426     1.2875     1.2885     1.4900     1.9670     3.4116 
   C   9    1.9705     1.2900     2.5794     0.7468     1.4875     1.2875 
   C  10    1.9612     1.2833     2.2239     1.4822     0.7375     1.2921 
   C  11    3.4011     2.6757     3.7097     2.5708     2.2233     0.7396 
   C  12    4.1405     3.4089     4.4601     3.2426     2.9738     1.2875 
   C  13    3.2348     2.5708     3.3998     2.6745     1.9612     1.2822 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.6780     0.0000 
   C   9    0.7396     2.2368     0.0000 
   C  10    0.7417     2.5708     1.2859     0.0000 
   C  11    1.2875     3.9305     1.9612     1.4859     0.0000 
   C  12    1.9735     4.6465     2.5750     2.2363     0.7504     0.0000 
   C  13    1.4838     3.8583     2.2233     1.2875     0.7375     1.2885 

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



ATOMIC CHARGES
   C   1    0.3877547402
   C   2    0.0799717858
   O   3   -0.2405521834
   C   4    0.0096884402
   C   5    0.0096884402
   O   6   -0.4791707811
   C   7    0.1383787852
   O   8   -0.2405521834
   C   9    0.0371062041
   C  10    0.0371062041
   C  11    0.1661398739
   C  12    0.0472203371
   C  13    0.0472203371


BOND ANGLES
   2    1    3  Car  Cac O.co2    119.979
   2    1    8  Car  Cac O.co2    120.110
   3    1    8 O.co2  Cac O.co2    119.912
   1    2    4  Cac  Car  Car    120.301
   1    2    5  Cac  Car  Car    119.835
   4    2    5  Car  Car  Car    119.863
   2    4    9  Car  Car  Car    120.143
   2    5   10  Car  Car  Car    119.952
   7    6   11  Car   O3   C3    119.553
   6    7   10   O3  Car  Car    119.982
   6    7    9   O3  Car  Car    119.553
   9    7   10  Car  Car  Car    120.466
   4    9    7  Car  Car  Car    119.392
   5   10    7  Car  Car  Car    120.184
   6   11   12   O3   C3   C3    119.553
   6   11   13   O3   C3   C3    120.466
  12   11   13   C3   C3   C3    119.982


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