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2-(4-chloro-2-methylphenoxy)acetic acid
2-(4-chloro-2-methylphenoxy)acetic acid
ID: BP-11952
CAS:94-74-6
Supplier:BroadPharm

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SMILES:c1(c(OCC(=O)O)ccc(c1)Cl)C	
FORMULA: C9H9ClO3
MASS: 200.6190
EXACT MASS: 200.0240218
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.0792     0.0000 
   C   3    0.6010     1.5870     0.0000 
   O   4    1.0417     1.0375     0.6011     0.0000 
   C   5    0.5975     2.6132     1.0375     1.5870     0.0000 
   O   6    2.1640     0.6000     1.7996     1.1985     2.7475     0.0000 
   C   7    1.0398     1.7996     0.6000     1.0399     1.1985     2.1630 
   C   8    1.5869     0.6011     1.0375     0.5974     2.0750     1.0399 
   C   9    1.0378     2.7475     1.1985     1.7996     0.6000     2.9981 
   O  10    2.6173     0.6010     2.0792     1.5869     3.1167     1.0398 
   C  11    1.2000     2.4006     1.0398     1.5891     1.0378     2.7501 
  Cl  12    1.5863     3.3397     1.7995     2.4006     1.0398     3.5991 
   C  13    0.6000     2.1640     1.0398     1.2021     1.0378     2.0792 

              C   7      C   8      C   9      O  10      C  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1985     0.0000 
   C   9    1.0375     2.1600     0.0000 
   O  10    2.1640     1.0417     3.1739     0.0000 
   C  11    0.6010     1.7995     0.5975     2.7514     0.0000 
  Cl  12    1.5869     2.7474     0.6010     3.7472     1.0375     0.0000 
   C  13    1.5878     1.7995     1.5865     2.7514     1.8000     2.0776 

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



ATOMIC CHARGES
   C   1    0.0129695393
   C   2    0.4084423681
   C   3    0.1353970283
   O   4   -0.4640466851
   C   5    0.0101298482
   O   6   -0.2414837162
   C   7    0.0374556885
   C   8    0.3185960253
   C   9    0.0575561125
   O  10   -0.2414837162
   C  11    0.0144855803
  Cl  12   -0.0822520938
   C  13    0.0342340208


BOND ANGLES
   3    1    5  Car  Car  Car    119.917
   3    1   13  Car  Car   C3    119.944
   5    1   13  Car  Car   C3    120.140
   6    2    8 O.co2  Cac   C3    119.939
   8    2   10   C3  Cac O.co2    120.118
   6    2   10 O.co2  Cac O.co2    119.944
   1    3    4  Car  Car   O3    120.118
   1    3    7  Car  Car  Car    119.944
   4    3    7   O3  Car  Car    119.939
   3    4    8  Car   O3   C3    119.917
   1    5    9  Car  Car  Car    120.140
   3    7   11  Car  Car  Car    119.944
   2    8    4  Cac   C3   O3    119.917
   5    9   11  Car  Car  Car    120.140
   5    9   12  Car  Car   Cl    119.944
  11    9   12  Car  Car   Cl    119.917
   7   11    9  Car  Car  Car    119.917


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