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4-isopropylphenylacetic acid
4-isopropylphenylacetic acid
ID: BP-11956
CAS:4476-28-2
Supplier:BroadPharm

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SMILES:C(=O)(Cc1ccc(cc1)C(C)C)O	
FORMULA: C11H14O2
MASS: 178.2277
EXACT MASS: 178.0993797
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    4.5071     0.0000 
   O   3    1.2500     5.7284     0.0000 
   C   4    4.3288     1.2471     5.4476     0.0000 
   C   5    3.7500     1.2507     5.0000     2.1625     0.0000 
   C   6    1.2507     3.7500     2.1654     3.3061     3.3074     0.0000 
   C   7    2.1654     2.5000     3.3074     2.1634     2.1654     1.2500 
   C   8    5.7284     1.2500     6.9598     2.1634     2.1654     5.0000 
   O   9    1.2507     4.3309     2.1654     4.5056     3.3074     2.1666 
   C  10    2.5000     2.1654     3.7500     2.4978     1.2500     2.1654 
   C  11    3.3055     2.1634     4.3288     1.2500     2.4978     2.1634 
   C  12    6.6135     2.1634     7.8055     2.5000     3.3055     5.7276 
   C  13    6.2500     2.1654     7.5000     3.3055     2.5000     5.7284 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.7500     0.0000 
   O   9    2.5013     5.4492     0.0000 
   C  10    1.2507     3.3074     2.1654     0.0000 
   C  11    1.2471     3.3061     3.7484     2.1625     0.0000 
   C  12    4.5061     1.2471     6.4943     4.3288     3.7500     0.0000 
   C  13    4.5071     1.2507     5.7284     3.7500     4.3288     2.1625 

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



ATOMIC CHARGES
   C   1    0.3692189699
   C   2   -0.0225233275
   O   3   -0.2452766575
   C   4   -0.0045862845
   C   5   -0.0045862845
   C   6    0.1403571227
   C   7   -0.0109678936
   C   8    0.0223524702
   O   9   -0.2452766575
   C  10   -0.0040406895
   C  11   -0.0040406895
   C  12    0.0046849607
   C  13    0.0046849607


BOND ANGLES
   3    1    6 O.co2  Cac   C3    119.982
   3    1    9 O.co2  Cac O.co2    119.982
   6    1    9   C3  Cac O.co2    120.035
   5    2    8  Car  Car   C3    119.982
   4    2    5  Car  Car  Car    119.941
   4    2    8  Car  Car   C3    120.077
   2    4   11  Car  Car  Car    120.077
   2    5   10  Car  Car  Car    119.982
   1    6    7  Cac   C3  Car    119.982
   6    7   10   C3  Car  Car    119.982
   6    7   11   C3  Car  Car    120.077
  10    7   11  Car  Car  Car    119.941
   2    8   12  Car   C3   C3    120.077
   2    8   13  Car   C3   C3    119.982
  12    8   13   C3   C3   C3    119.941
   5   10    7  Car  Car  Car    119.982
   4   11    7  Car  Car  Car    120.077


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