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Ethyl 3-(4-fluorophenyl)-3-oxopropanoate
Ethyl 3-(4-fluorophenyl)-3-oxopropanoate
ID: BP-11732
CAS:1999-00-4
Supplier:BroadPharm

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SMILES:C(=O)(CC(=O)c1ccc(cc1)F)OCC	
FORMULA: C11H11FO3
MASS: 210.2016
EXACT MASS: 210.0692224
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1651     1.2501     0.0000 
   O   4    1.2500     2.1650     2.5000     0.0000 
   O   5    1.2500     2.1650     3.3072     2.1650     0.0000 
   O   6    2.5000     2.1651     1.2500     2.1651     3.7500     0.0000 
   C   7    3.3072     2.1651     1.2500     3.7500     4.3301     2.1650 
   C   8    4.3301     3.3072     2.1650     4.5069     5.4486     2.4999 
   C   9    5.4487     4.3302     3.3072     5.7283     6.4952     3.7500 
   C  10    5.7283     4.5070     3.7500     6.2500     6.6144     4.5069 
   C  11    5.0000     3.7500     3.3071     5.7282     5.7282     4.3301 
   C  12    3.7500     2.5000     2.1650     4.5069     4.5069     3.3072 
   F  13    6.9597     5.7283     5.0000     7.5000     7.8062     5.7282 
   C  14    2.1651     3.3072     4.3302     2.5000     1.2501     4.5070 
   C  15    3.3072     4.3301     5.4487     3.7500     2.1651     5.7283 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    2.1651     1.2501     0.0000 
   C  10    2.5000     2.1651     1.2500     0.0000 
   C  11    2.1650     2.5000     2.1651     1.2501     0.0000 
   C  12    1.2500     2.1650     2.5000     2.1651     1.2500     0.0000 
   F  13    3.7500     3.3072     2.1650     1.2500     2.1651     3.3072 
   C  14    5.4487     6.4952     7.6035     7.8063     6.9597     5.7283 
   C  15    6.4952     7.6034     8.6603     8.7500     7.8062     6.6144 

              F  13      C  14      C  15
              ---------------------------------
   F  13    0.0000 
   C  14    9.0139     0.0000 
   C  15    9.9216     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.3249188750
   C   2    0.1783302441
   C   3    0.1842820206
   O   4   -0.2496045978
   O   5   -0.4481856739
   O   6   -0.2907436890
   C   7    0.0354161581
   C   8    0.0051590514
   C   9    0.0297284381
   C  10    0.1401460853
   C  11    0.0297284381
   C  12    0.0051590514
   F  13   -0.2041718297
   C  14    0.2085670532
   C  15    0.0512703751


BOND ANGLES
   2    1    4   C3   C2   O2    120.001
   2    1    5   C3   C2   O3    119.999
   4    1    5   O2   C2   O3    120.001
   1    2    3   C2   C3   C2    120.001
   2    3    6   C3   C2   O2    119.998
   2    3    7   C3   C2  Car    120.001
   6    3    7   O2   C2  Car    120.001
   1    5   14   C2   O3   C3    120.001
   8    7   12  Car  Car  Car    120.001
   3    7    8   C2  Car  Car    119.999
   3    7   12   C2  Car  Car    120.001
   7    8    9  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    119.998
   9   10   11  Car  Car  Car    119.998
   9   10   13  Car  Car    F    120.001
  11   10   13  Car  Car    F    120.001
  10   11   12  Car  Car  Car    120.001
   7   12   11  Car  Car  Car    120.001
   5   14   15   O3   C3   C3    120.001


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