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5-(4-CHLOROPHENYL)-2-(TRIFLUOROMETHYL)FURAN-3-CARBONYL CHLORIDE
5-(4-CHLOROPHENYL)-2-(TRIFLUOROMETHYL)FURAN-3-CARBONYL CHLORIDE
ID: BP-11243
CAS:175276-61-6
Supplier:BroadPharm

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SMILES:c1(c(oc(c1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)Cl	
FORMULA: C12H5Cl2F3O2
MASS: 309.0681
EXACT MASS: 307.9618694
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.1298     0.0000 
   O   3    1.8271     1.1295     0.0000 
   C   4    1.1235     1.8236     1.8258     0.0000 
   C   5    1.8241     1.8275     1.1318     1.1269     0.0000 
   C   6    2.0159     1.1302     2.0119     2.9199     2.9232     0.0000 
   C   7    1.1343     2.0168     2.9268     2.0119     2.9237     2.4636 
   C   8    2.9160     2.9181     2.0092     2.0102     1.1256     3.9715 
   O   9    1.9599     3.0258     3.7671     2.3623     3.4590     3.5863 
   F  10    3.0004     2.2570     3.1168     3.9991     4.0590     1.1359 
   F  11    2.8921     1.7906     2.0915     3.5623     3.2035     1.1253 
   F  12    1.7088     1.5240     2.6493     2.8199     3.2416     1.1303 
   C  13    3.4555     3.7645     3.0258     2.3625     1.9574     4.8760 
   C  14    3.7605     3.4562     2.3582     3.0235     1.9575     4.3516 
  Cl  15    1.9646     2.3668     3.4649     3.0253     3.7685     2.2588 
   C  16    5.1554     5.1576     4.1545     4.1566     3.3892     6.1637 
   C  17    4.8177     4.5841     3.4919     3.9734     2.9938     5.4839 
   C  18    4.5747     4.8123     3.9653     3.4877     2.9850     5.9005 
  Cl  19    6.2829     6.2862     5.2674     5.2674     4.5229     7.2791 

              C   7      C   8      O   9      F  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.9738     0.0000 
   O   9    1.1267     4.3537     0.0000 
   F  10    3.1294     5.0993     4.2343     0.0000 
   F  11    3.5374     4.0714     4.6440     1.5308     0.0000 
   F  12    1.6020     4.3643     2.7051     1.5298     2.2473     0.0000 
   C  13    4.3548     1.1342     4.4495     6.0118     5.1166     5.0803 
   C  14    4.8763     1.1316     5.3856     5.4185     4.1502     4.9768 
  Cl  15    1.1328     4.8760     1.9537     2.5008     3.3795     1.1328 
   C  16    6.1659     2.2636     6.3766     7.2698     6.0799     6.6252 
   C  17    5.9101     1.9645     6.3166     6.5433     5.2384     6.1013 
   C  18    5.4790     1.9574     5.5317     7.0342     6.0253     6.1774 
  Cl  19    7.2792     3.3973     7.4401     8.3767     7.1454     7.7583 

              C  13      C  14     Cl  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.9593     0.0000 
  Cl  15    5.3876     5.6608     0.0000 
   C  16    1.9575     1.9574     7.1200     0.0000 
   C  17    2.2649     1.1339     6.7487     1.1298     0.0000 
   C  18    1.1256     2.2582     6.5125     1.1316     1.9590     0.0000 
  Cl  19    2.9909     2.9954     8.2472     1.1337     1.9613     1.9602 

             Cl  19
              -----------
  Cl  19    0.0000 



ATOMIC CHARGES
   C   1    0.0917859050
   C   2    0.2204754996
   O   3   -0.4492720387
   C   4    0.0445704759
   C   5    0.1453569076
   C   6    0.4511797533
   C   7    0.2565627393
   C   8    0.0346079268
   O   9   -0.2738382320
   F  10   -0.1631618374
   F  11   -0.1631618374
   F  12   -0.1631618374
   C  13    0.0038962828
   C  14    0.0038962828
  Cl  15   -0.0381532621
   C  16    0.0576741245
   C  17    0.0114937967
   C  18    0.0114937967
  Cl  19   -0.0822444460


BOND ANGLES
   2    1    4  Car  Car  Car    108.051
   2    1    7  Car  Car   C2    125.936
   4    1    7  Car  Car   C2    126.013
   1    2    3  Car  Car   O2    107.935
   1    2    6  Car  Car   C3    126.237
   3    2    6   O2  Car   C3    125.828
   2    3    5  Car   O2  Car    107.837
   1    4    5  Car  Car  Car    108.304
   4    5    8  Car  Car  Car    126.362
   3    5    4   O2  Car  Car    107.873
   3    5    8   O2  Car  Car    125.765
   2    6   10  Car   C3    F    169.691
   2    6   11  Car   C3    F    105.097
   2    6   12  Car   C3    F     84.781
  10    6   11    F   C3    F     85.212
  10    6   12    F   C3    F     84.910
  11    6   12    F   C3    F    170.122
   1    7    9  Car   C2   O2    120.187
   1    7   15  Car   C2   Cl    120.126
   9    7   15   O2   C2   Cl    119.687
   5    8   13  Car  Car  Car    120.029
   5    8   14  Car  Car  Car    120.268
  13    8   14  Car  Car  Car    119.703
   8   13   18  Car  Car  Car    120.029
   8   14   17  Car  Car  Car    120.254
  17   16   19  Car  Car   Cl    120.105
  17   16   18  Car  Car  Car    120.060
  18   16   19  Car  Car   Cl    119.835
  14   17   16  Car  Car  Car    119.686
  13   18   16  Car  Car  Car    120.268


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    7    179.974
   6    2    1    4    179.974
   6    2    1    7      0.026
   5    3    2    1      0.026
   5    3    2    6    179.974
   5    4    1    2      0.026
   5    4    1    7    179.974
   8    5    4    1    179.974
   3    5    4    1      0.026
  10    6    2    1      0.026
  10    6    2    3    179.974
  11    6    2    1    179.974
  11    6    2    3      0.026
  12    6    2    1      0.026
  12    6    2    3    179.974
   9    7    1    2    179.974
   9    7    1    4      0.026
  15    7    1    2      0.026
  15    7    1    4    179.974
  13    8    5    4      0.026
  13    8    5    3    179.974
  14    8    5    4    179.974
  14    8    5    3      0.026
  18   13    8    5    179.974
  18   13    8   14      0.026
  17   14    8    5    179.974
  17   14    8   13      0.026
  19   16   17   14    179.974
  18   16   17   14      0.026
  16   17   14    8      0.026
  16   18   13    8      0.026
   2    3    5    4      0.026
   2    3    5    8    179.974
  13   18   16   17      0.026
  13   18   16   19    179.974