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3-(3,4-Difluorophenyl)-3-oxo-propionic acid ethyl ester
3-(3,4-Difluorophenyl)-3-oxo-propionic acid ethyl ester
ID: BP-11899
CAS:252955-07-0
Supplier:BroadPharm

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SMILES:C(C(=O)c1cc(c(cc1)F)F)C(=O)OCC	
FORMULA: C11H10F2O3
MASS: 228.1921
EXACT MASS: 228.0598006
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0942     0.0000 
   C   3    1.9000     1.1013     0.0000 
   C   4    1.1013     1.9000     2.9066     0.0000 
   C   5    3.8000     2.9066     1.9000     4.7858     0.0000 
   C   6    2.9026     1.9041     1.0977     3.8041     1.0977     0.0000 
   C   7    3.9548     3.2946     2.1933     5.0309     1.0958     1.9003 
   O   8    1.8983     1.0959     1.9024     2.1934     3.2947     2.1970 
   C   9    2.1933     1.9024     1.0958     3.2946     2.1933     1.9003 
   O  10    1.9024     2.1934     3.2947     1.0959     5.0309     3.9588 
   C  11    3.2911     2.9064     1.9003     4.3923     1.9003     2.1958 
   F  12    4.7777     3.8000     2.8986     5.7000     1.0942     1.8959 
   F  13    5.0232     4.3888     3.2875     6.1083     1.8983     2.9010 
   O  14    1.9000     2.8986     3.8000     1.0942     5.7000     4.7817 
   C  15    2.9026     3.7959     4.7817     1.8959     6.6727     5.7000 
   C  16    3.8000     4.7777     5.7000     2.8986     7.6000     6.6727 

              C   7      O   8      C   9      O  10      C  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.9576     0.0000 
   C   9    1.9000     2.9030     0.0000 
   O  10    5.4880     1.9000     3.9576     0.0000 
   C  11    1.0977     3.8027     1.0977     5.0306     0.0000 
   F  12    1.8983     3.9549     3.2875     5.8044     2.9010     0.0000 
   F  13    1.0942     5.0275     2.8986     6.5822     1.8959     2.1958 
   O  14    5.8044     3.2876     3.9548     1.8983     5.0270     6.6686 
   C  15    6.8506     3.9509     5.0270     2.1898     6.1083     7.5959 
   C  16    7.6786     5.0232     5.8044     3.2876     6.8506     8.5636 

              F  13      O  14      C  15      C  16
              --------------------------------------------
   F  13    0.0000 
   O  14    6.8467     0.0000 
   C  15    7.9069     1.0977     0.0000 
   C  16    8.7029     1.9000     1.0977     0.0000 



ATOMIC CHARGES
   C   1    0.1783312230
   C   2    0.1843530355
   C   3    0.0376518193
   C   4    0.3249188792
   C   5    0.1674726300
   C   6    0.0348177497
   C   7    0.1673843662
   O   8   -0.2907427362
   C   9    0.0053062947
   O  10   -0.2496045978
   C  11    0.0320560415
   F  12   -0.2017976299
   F  13   -0.2017988296
   O  14   -0.4481856739
   C  15    0.2085670532
   C  16    0.0512703751


BOND ANGLES
   2    1    4   C2   C3   C2    119.862
   1    2    3   C3   C2  Car    119.862
   1    2    8   C3   C2   O2    120.176
   3    2    8  Car   C2   O2    119.962
   2    3    6   C2  Car  Car    119.970
   2    3    9   C2  Car  Car    119.962
   6    3    9  Car  Car  Car    120.069
   1    4   10   C3   C2   O2    119.962
   1    4   14   C3   C2   O3    119.862
  10    4   14   O2   C2   O3    120.176
   6    5   12  Car  Car    F    119.755
   6    5    7  Car  Car  Car    120.069
   7    5   12  Car  Car    F    120.176
   3    6    5  Car  Car  Car    119.863
  11    7   13  Car  Car    F    119.755
   5    7   11  Car  Car  Car    120.069
   5    7   13  Car  Car    F    120.176
   3    9   11  Car  Car  Car    120.069
   7   11    9  Car  Car  Car    119.863
   4   14   15   C2   O3   C3    119.755
  14   15   16   O3   C3   C3    119.863


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