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Chlorflurecol
Chlorflurecol ID: API-45798
CAS:2464-37-1
Supplier:APIchem

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SMILES:Clc1cc2C(O)(c3c(c2cc1)cccc3)C(=O)O	ChemMol.com
FORMULA: C14H9ClO3
MASS: 260.6725
EXACT MASS: 260.0240218
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.4398     0.0000 
   O   3    4.2415     1.1940     0.0000 
   O   4    2.5120     2.1726     1.7321     0.0000 
   C   5    3.6215     1.0000     1.7321     1.7320     0.0000 
   C   6    2.7152     1.9754     2.3942     1.5060     1.0000     0.0000 
   C   7    4.3260     1.4142     2.5136     2.7182     1.0001     1.6181 
   C   8    3.0693     2.5876     3.2770     2.4907     1.6180     0.9999 
   C   9    4.0534     2.3494     3.3317     3.0608     1.6180     1.6180 
   C  10    1.7702     2.6786     2.6494     1.0873     1.8587     1.0416 
   C  11    5.3582     1.6987     2.8880     3.5679     1.8588     2.6437 
   C  12    3.3871     1.1755     1.0000     1.0001     0.9999     1.4142 
   C  13    2.7153     3.5994     4.1689     3.0541     2.6083     1.7760 
   C  14    4.8974     3.1890     4.2706     4.1021     2.6083     2.6437 
   C  15    1.0001     3.6662     3.6891     2.0584     2.7661     1.8001 
   C  16    6.0358     2.7385     3.9293     4.4982     2.7661     3.3792 
   C  17    1.7703     4.0437     4.3387     2.8874     3.0556     2.0693 
   C  18    5.8354     3.3416     4.5190     4.7219     3.0557     3.3792 
   H  19    1.8859     2.6593     2.3561     0.6335     2.0229     1.4558 
   H  20    5.6323     1.5324     2.6469     3.6219     2.0230     2.9362 
   H  21    3.2149     4.0394     4.7031     3.6643     3.0736     2.3300 
   H  22    4.9159     3.7413     4.7784     4.4352     3.0736     2.9362 
   H  23    4.9920     0.6200     1.6961     2.7870     1.4158     2.4141 
   H  24    6.6386     3.1189     4.2848     5.0119     3.2870     3.9632 
   H  25    1.8859     4.6633     4.9426     3.4414     3.6740     2.6892 
   H  26    6.3456     3.9485     5.1309     5.3308     3.6741     3.9631 
   H  27    4.3123     1.8130     0.6200     1.8397     2.2901     2.8243 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6181     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    2.6437     1.7760     2.6083     0.0000 
   C  11    1.0416     2.6084     1.7761     3.6489     0.0000 
   C  12    1.9754     2.3494     2.5875     1.6987     2.6786     0.0000 
   C  13    2.6437     1.0416     1.8587     2.0694     3.5958     3.1890 
   C  14    1.7760     1.8588     1.0417     3.5958     2.0694     3.5994 
   C  15    3.3792     2.0693     3.0556     1.0416     4.4192     2.7385 
   C  16    1.8001     3.0557     2.0694     4.4192     1.0416     3.6662 
   C  17    3.3792     1.8001     2.7661     1.8002     4.3972     3.3416 
   C  18    2.0693     2.7662     1.8002     4.3972     1.8002     4.0437 
   H  19    2.9362     2.3299     3.0735     0.6200     3.8790     1.5324 
   H  20    1.4558     3.0736     2.3299     3.8790     0.6200     2.6593 
   H  21    2.9362     1.4559     2.0230     2.6894     3.7990     3.7413 
   H  22    2.3300     2.0231     1.4559     3.7990     2.6894     4.0394 
   H  23    1.3894     2.8490     2.3892     3.2223     1.2625     1.7933 
   H  24    2.3594     3.6742     2.6894     4.9986     1.4559     4.1345 
   H  25    3.9631     2.3593     3.2868     2.3594     4.9675     3.9485 
   H  26    2.6892     3.2869     2.3594     4.9675     2.3594     4.6633 
   H  27    3.1212     3.7633     3.9055     2.8794     3.5030     1.4158 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.3699     0.0000 
   C  15    1.8002     3.9012     0.0000 
   C  16    3.9012     1.8002     5.0547     0.0000 
   C  17    1.0416     3.3968     1.0417     4.8354     0.0000 
   C  18    3.3968     1.0416     4.8354     1.0417     4.4109     0.0000 
   H  19    2.6893     4.0933     1.4558     4.7361     2.3594     4.8261 
   H  20    4.0933     2.6893     4.7361     1.4558     4.8261     2.3594 
   H  21    0.6200     2.2495     2.3594     3.9421     1.4558     3.2898 
   H  22    2.2495     0.6200     3.9421     2.3594     3.2898     1.4558 
   H  23    3.8885     3.0679     4.1733     2.2894     4.4499     3.0293 
   H  24    4.5187     2.3594     5.6622     0.6200     5.4554     1.4559 
   H  25    1.4559     3.8119     1.4559     5.3471     0.6200     4.8461 
   H  26    3.8119     1.4559     5.3471     1.4559     4.8461     0.6200 
   H  27    4.5925     4.8659     3.8910     4.5447     4.6458     5.1376 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.0183     0.0000 
   H  21    3.3093     4.3451     0.0000 
   H  22    4.3451     3.3093     1.9731     0.0000 
   H  23    3.2534     0.9517     4.2615     3.6617     0.0000 
   H  24    5.2874     1.6658     4.5445     2.8788     2.5959     0.0000 
   H  25    2.8787     5.4158     1.6658     3.6205     5.0642     5.9661 
   H  26    5.4158     2.8787     3.6205     1.6658     3.6099     1.6657 
   H  27    2.4686     3.2369     5.1541     5.3589     2.2918     4.8871 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    5.2371     0.0000 
   H  27    5.2298     5.7502     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835308268
   O   2   -0.3697410970
   O   3   -0.4781306808
   O   4   -0.2469515566
   C   5    0.2143513791
   C   6    0.0083438262
   C   7    0.0069686731
   C   8   -0.0106504237
   C   9   -0.0107359534
   C  10   -0.0360267433
   C  11   -0.0543925789
   C  12    0.3461666638
   C  13   -0.0522683290
   C  14   -0.0536454101
   C  15    0.0413828000
   C  16   -0.0613524250
   C  17   -0.0427941493
   C  18   -0.0611645917
   H  19    0.0636113800
   H  20    0.0621610127
   H  21    0.0624149485
   H  22    0.0623716519
   H  23    0.2116744822
   H  24    0.0617682697
   H  25    0.0632248884
   H  26    0.0617762950
   H  27    0.2951684950


BOND ANGLES
   5    2   23   C3   O3   HO    120.002
  12    3   27   C2   O3   HO    120.006
   2    5    6   O3   C3  Car    162.003
   2    5    7   O3   C3  Car     89.997
   2    5   12   O3   C3   C2     71.998
   6    5    7  Car   C3  Car    108.001
   6    5   12  Car   C3   C2     90.005
   7    5   12  Car   C3   C2    161.995
   5    6    8   C3  Car  Car    108.001
   5    6   10   C3  Car  Car    131.113
   8    6   10  Car  Car  Car    120.886
   5    7    9   C3  Car  Car    107.992
   5    7   11   C3  Car  Car    131.116
   9    7   11  Car  Car  Car    120.892
   6    8    9  Car  Car  Car    108.000
   6    8   13  Car  Car  Car    120.889
   9    8   13  Car  Car  Car    131.111
   7    9    8  Car  Car  Car    108.006
   7    9   14  Car  Car  Car    120.879
   8    9   14  Car  Car  Car    131.116
   6   10   15  Car  Car  Car    119.554
   6   10   19  Car  Car   HC    120.219
  15   10   19  Car  Car   HC    120.227
   7   11   16  Car  Car  Car    119.554
   7   11   20  Car  Car   HC    120.219
  16   11   20  Car  Car   HC    120.227
   3   12    4   O3   C2   O2    119.995
   3   12    5   O3   C2   C3    120.007
   4   12    5   O2   C2   C3    119.999
   8   13   17  Car  Car  Car    119.553
   8   13   21  Car  Car   HC    120.226
  17   13   21  Car  Car   HC    120.221
   9   14   18  Car  Car  Car    119.558
   9   14   22  Car  Car   HC    120.222
  18   14   22  Car  Car   HC    120.221
   1   15   10   Cl  Car  Car    120.219
   1   15   17   Cl  Car  Car    120.221
  10   15   17  Car  Car  Car    119.560
  11   16   18  Car  Car  Car    119.560
  11   16   24  Car  Car   HC    120.224
  18   16   24  Car  Car   HC    120.216
  13   17   15  Car  Car  Car    119.558
  13   17   25  Car  Car   HC    120.225
  15   17   25  Car  Car   HC    120.217
  14   18   16  Car  Car  Car    119.558
  14   18   26  Car  Car   HC    120.225
  16   18   26  Car  Car   HC    120.217


TORSION ANGLES
  23    2    5    6    179.974
  23    2    5    7      0.026
  23    2    5   12    179.974
  27    3   12    4      0.026
  27    3   12    5    179.974
   2    5    6    8    179.974
   2    5    6   10      0.026
   7    5    6    8      0.026
   7    5    6   10    179.974
  12    5    6    8    179.974
  12    5    6   10      0.026
   2    5    7    9    179.974
   2    5    7   11      0.026
   6    5    7    9      0.026
   6    5    7   11    179.974
  12    5    7    9    179.974
  12    5    7   11      0.026
   2    5   12    3      0.026
   2    5   12    4    179.974
   6    5   12    3    179.974
   6    5   12    4      0.026
   7    5   12    3      0.026
   7    5   12    4    179.974
   5    6    8    9      0.026
   5    6    8   13    179.974
  10    6    8    9    179.974
  10    6    8   13      0.026
   5    6   10   15    179.974
   5    6   10   19      0.026
   8    6   10   15      0.026
   8    6   10   19    179.974
   5    7    9    8      0.026
   5    7    9   14    179.974
  11    7    9    8    179.974
  11    7    9   14      0.026
   5    7   11   16    179.974
   5    7   11   20      0.026
   9    7   11   16      0.026
   9    7   11   20    179.974
   6    8    9    7      0.026
   6    8    9   14    179.974
  13    8    9    7    179.974
  13    8    9   14      0.026
   6    8   13   17      0.026
   6    8   13   21    179.974
   9    8   13   17    179.974
   9    8   13   21      0.026
   7    9   14   18      0.026
   7    9   14   22    179.974
   8    9   14   18    179.974
   8    9   14   22      0.026
   6   10   15    1    179.974
   6   10   15   17      0.026
  19   10   15    1      0.026
  19   10   15   17    179.974
   7   11   16   18      0.026
   7   11   16   24    179.974
  20   11   16   18    179.974
  20   11   16   24      0.026
   8   13   17   15      0.026
   8   13   17   25    179.974
  21   13   17   15    179.974
  21   13   17   25      0.026
   9   14   18   16      0.026
   9   14   18   26    179.974
  22   14   18   16    179.974
  22   14   18   26      0.026
   1   15   17   13    179.974
   1   15   17   25      0.026
  10   15   17   13      0.026
  10   15   17   25    179.974
  11   16   18   14      0.026
  11   16   18   26    179.974
  24   16   18   14    179.974
  24   16   18   26      0.026


CHIRAL ATOMS
  24   16   18   26      0.026