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2-(4-Chlorophenoxy)-2-methylpropionic acid
2-(4-Chlorophenoxy)-2-methylpropionic acid ID: API-42754
CAS:882-09-7
Supplier:APIchem

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SMILES:Clc1ccc(OC(C)(C)C(=O)O)cc1	ChemMol.com
FORMULA: C10H11ClO3
MASS: 214.6455
EXACT MASS: 214.0396719
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    6.2450     2.6458     0.0000 
   O   4    5.1962     2.6458     1.7320     0.0000 
   C   5    4.5826     1.0000     1.7321     1.7321     0.0000 
   C   6    5.3785     1.4142     1.5060     2.3942     1.0000     0.0000 
   C   7    3.8823     1.4142     2.3942     1.5060     1.0000     2.0000 
   C   8    5.2915     2.0000     1.0000     1.0000     1.0001     1.4143 
   C   9    3.0000     1.0000     3.4641     3.0000     1.7320     2.3941 
   C  10    2.6457     1.7320     4.3589     4.0000     2.6457     3.1196 
   C  11    2.6457     1.7320     3.6056     2.6458     2.0000     2.9093 
   C  12    1.7320     2.6457     5.1962     4.5826     3.4641     4.0576 
   C  13    1.7320     2.6457     4.5826     3.4641     3.0000     3.8982 
   C  14    1.0000     3.0000     5.2915     4.3589     3.6055     4.3813 
   H  15    5.7474     1.9038     0.8902     2.0631     1.1766     0.6201 
   H  16    5.9033     1.9038     1.6789     2.9036     1.6200     0.6201 
   H  17    5.0589     1.0697     2.1243     2.8243     1.1766     0.6200 
   H  18    3.4258     1.0698     2.8242     2.1242     1.1766     2.0939 
   H  19    3.5214     1.9038     2.9035     1.6789     1.6200     2.6200 
   H  20    4.3791     1.9038     2.0631     0.8901     1.1766     2.0939 
   H  21    3.1407     1.8396     4.4726     4.3433     2.8291     3.1084 
   H  22    3.1408     1.8397     3.2069     2.0699     1.7733     2.7584 
   H  23    1.8396     3.1407     5.7415     5.1927     4.0130     4.5352 
   H  24    1.8397     3.1408     4.8212     3.5191     3.3533     4.3028 
   H  25    6.7056     3.2380     0.6200     1.8397     2.2901     2.1243 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4142     0.0000 
   C   9    1.5060     2.6458     0.0000 
   C  10    2.5036     3.6056     1.0000     0.0000 
   C  11    1.2393     2.6458     1.0000     1.7320     0.0000 
   C  12    3.0880     4.3589     1.7320     1.0000     2.0000     0.0000 
   C  13    2.1918     3.6056     1.7320     2.0000     1.0000     1.7320 
   C  14    2.9671     4.3589     2.0000     1.7320     1.7320     1.0000 
   H  15    2.0938     1.0698     2.8242     3.6354     3.1762     4.5352 
   H  16    2.6200     1.9039     2.9035     3.5257     3.4981     4.4985 
   H  17    2.0938     1.9038     2.0631     2.6488     2.7583     3.6233 
   H  18    0.6200     1.9038     0.8902     1.8848     0.8248     2.4900 
   H  19    0.6201     1.9038     1.6788     2.6112     1.0062     3.0020 
   H  20    0.6201     1.0697     2.1243     3.1229     1.7778     3.6933 
   H  21    2.8889     3.8242     1.4157     0.6200     2.2900     1.4158 
   H  22    0.8248     2.2146     1.4158     2.2901     0.6201     2.6200 
   H  23    3.6932     4.9340     2.2900     1.4158     2.6199     0.6200 
   H  24    2.4443     3.8242     2.2901     2.6200     1.4158     2.2901 
   H  25    2.8242     1.4158     4.0130     4.9340     4.0601     5.7415 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    4.1762     4.7624     0.0000 
   H  16    4.4769     4.9033     0.8769     0.0000 
   H  17    3.7041     4.0596     1.2400     0.8769     0.0000 
   H  18    1.8244     2.4675     2.3532     2.6924     2.0000     0.0000 
   H  19    1.7907     2.6845     2.6924     3.2401     2.6923     0.8768 
   H  20    2.6549     3.5055     2.0000     2.6924     2.3532     1.2400 
   H  21    2.6199     2.2900     3.6785     3.4198     2.5617     2.2904 
   H  22    1.4158     2.2901     2.9093     3.3736     2.7426     0.7704 
   H  23    2.2900     1.4157     5.0439     4.9336     4.0576     3.0880 
   H  24    0.6201     1.4158     4.5138     4.9017     4.1741     2.2098 
   H  25    5.0104     5.7745     1.5060     2.2501     2.7433     3.3150 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    3.0922     3.4950     0.0000 
   H  22    0.3961     1.2393     2.8059     0.0000 
   H  23    3.6216     4.3027     1.6200     3.2400     0.0000 
   H  24    1.9264     2.7990     3.2400     1.6200     2.8059     0.0000 
   H  25    3.2673     2.3941     5.0728     3.6055     6.3006     5.1927 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835385501
   O   2   -0.4750544582
   O   3   -0.4778599629
   O   4   -0.2465049211
   C   5    0.2003139431
   C   6   -0.0145434275
   C   7   -0.0145434275
   C   8    0.3484719436
   C   9    0.1221774221
   C  10   -0.0185146662
   C  11   -0.0185146662
   C  12   -0.0399348207
   C  13   -0.0399348207
   C  14    0.0412005327
   H  15    0.0273445069
   H  16    0.0273445069
   H  17    0.0273445069
   H  18    0.0273445069
   H  19    0.0273445069
   H  20    0.0273445069
   H  21    0.0654446179
   H  22    0.0654446179
   H  23    0.0633198981
   H  24    0.0633198981
   H  25    0.2951838060


BOND ANGLES
   5    2    9   C3   O3  Car    120.001
   8    3   25   C2   O3   HO    120.002
   2    5    6   O3   C3   C3     90.000
   2    5    7   O3   C3   C3     90.000
   2    5    8   O3   C3   C2    179.974
   6    5    7   C3   C3   C3    179.974
   6    5    8   C3   C3   C2     90.003
   7    5    8   C3   C3   C2     89.997
   5    6   15   C3   C3   HC     89.996
   5    6   16   C3   C3   HC    179.974
   5    6   17   C3   C3   HC     89.999
  15    6   16   HC   C3   HC     90.000
  15    6   17   HC   C3   HC    179.974
  16    6   17   HC   C3   HC     90.005
   5    7   18   C3   C3   HC     90.001
   5    7   19   C3   C3   HC    179.974
   5    7   20   C3   C3   HC     90.004
  18    7   19   HC   C3   HC     89.995
  18    7   20   HC   C3   HC    179.974
  19    7   20   HC   C3   HC     90.000
   3    8    4   O3   C2   O2    120.001
   3    8    5   O3   C2   C3    119.998
   4    8    5   O2   C2   C3    120.001
   2    9   10   O3  Car  Car    120.001
   2    9   11   O3  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   12  Car  Car  Car    120.001
   9   10   21  Car  Car   HC    119.998
  12   10   21  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    120.001
   9   11   22  Car  Car   HC    120.002
  13   11   22  Car  Car   HC    119.997
  10   12   14  Car  Car  Car    120.001
  10   12   23  Car  Car   HC    120.002
  14   12   23  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    120.001
  11   13   24  Car  Car   HC    119.997
  14   13   24  Car  Car   HC    120.002
   1   14   12   Cl  Car  Car    120.001
   1   14   13   Cl  Car  Car    120.001
  12   14   13  Car  Car  Car    119.999


TORSION ANGLES
   9    2    5    6    179.974
   9    2    5    7      0.026
   9    2    5    8      0.026
   5    2    9   10    179.974
   5    2    9   11      0.026
  25    3    8    4      0.026
  25    3    8    5    179.974
   2    5    6   15    179.974
   2    5    6   16    179.974
   2    5    6   17      0.026
   7    5    6   15    179.974
   7    5    6   16    179.974
   7    5    6   17      0.026
   8    5    6   15      0.026
   8    5    6   16      0.026
   8    5    6   17    179.974
   2    5    7   18      0.026
   2    5    7   19      0.026
   2    5    7   20    179.974
   6    5    7   18      0.026
   6    5    7   19      0.026
   6    5    7   20    179.974
   8    5    7   18    179.974
   8    5    7   19    179.974
   8    5    7   20      0.026
   2    5    8    3    179.974
   2    5    8    4      0.026
   6    5    8    3      0.026
   6    5    8    4    179.974
   7    5    8    3    179.974
   7    5    8    4      0.026
   2    9   10   12    179.974
   2    9   10   21      0.026
  11    9   10   12      0.026
  11    9   10   21    179.974
   2    9   11   13    179.974
   2    9   11   22      0.026
  10    9   11   13      0.026
  10    9   11   22    179.974
   9   10   12   14      0.026
   9   10   12   23    179.974
  21   10   12   14    179.974
  21   10   12   23      0.026
   9   11   13   14      0.026
   9   11   13   24    179.974
  22   11   13   14    179.974
  22   11   13   24      0.026
  10   12   14    1    179.974
  10   12   14   13      0.026
  23   12   14    1      0.026
  23   12   14   13    179.974
  11   13   14    1    179.974
  11   13   14   12      0.026
  24   13   14    1      0.026
  24   13   14   12    179.974