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ETHYL 3,4-DIFLUOROBENZOYLFORMATE
ETHYL 3,4-DIFLUOROBENZOYLFORMATE
ID: BP-11150
CAS:73790-05-3
Supplier:BroadPharm

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SMILES:C(=O)(c1cc(c(cc1)F)F)C(=O)OCC	
FORMULA: C10H8F2O3
MASS: 214.1655
EXACT MASS: 214.0441506
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2348     0.0000 
   C   3    1.2110     2.0887     0.0000 
   C   4    2.1202     1.2250     2.3853     0.0000 
   C   5    3.2659     2.1352     3.6456     1.2603     0.0000 
   C   6    3.7056     2.4708     4.3878     2.1458     1.1985     0.0000 
   C   7    2.1875     1.2603     3.2654     2.1352     2.4250     2.0993 
   O   8    1.1875     2.0880     2.1142     3.2000     4.2232     4.4131 
   O   9    2.1191     2.4283     1.2044     2.0673     3.2223     4.2128 
   C  10    3.2803     2.1458     4.2339     2.4708     2.0993     1.2250 
   F  11    4.2554     3.2499     4.3624     2.1352     1.2377     2.1205 
   O  12    2.1126     3.2438     1.2813     3.6663     4.9265     5.6342 
   F  13    4.9180     3.6834     5.5656     3.2474     2.0793     1.2127 
   C  14    3.2187     4.2376     2.1506     4.4053     5.6420     6.4959 
   C  15    4.2627     5.3712     3.3153     5.6328     6.8777     7.6979 

              C   7      O   8      O   9      C  10      F  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.4890     0.0000 
   O   9    3.6873     3.2178     0.0000 
   C  10    1.1985     3.6872     4.4012     0.0000 
   F  11    3.6626     5.3120     3.6255     3.2402     0.0000 
   O  12    4.3001     2.4336     2.1688     5.3688     5.6190     0.0000 
   F  13    3.2101     5.6041     5.2851     2.1195     2.4270     6.8246 
   C  14    5.3817     3.6393     2.5071     6.3833     6.1325     1.2057 
   C  15    6.4501     4.4350     3.7553     7.5086     7.3807     2.1501 

              F  13      C  14      C  15
              ---------------------------------
   F  13    0.0000 
   C  14    7.6460     0.0000 
   C  15    8.8627     1.2488     0.0000 



ATOMIC CHARGES
   C   1    0.2705782654
   C   2    0.0479261778
   C   3    0.3807759321
   C   4    0.0353635781
   C   5    0.1674859421
   C   6    0.1673846623
   C   7    0.0058523496
   O   8   -0.2796302587
   O   9   -0.2412664123
   C  10    0.0320694033
   F  11   -0.2017974774
   O  12   -0.4432251608
   F  13   -0.2017988284
   C  14    0.2089983914
   C  15    0.0512834355


BOND ANGLES
   2    1    3  Car   C2   C2    117.292
   2    1    8  Car   C2   O2    119.073
   3    1    8   C2   C2   O2    123.635
   1    2    4   C2  Car  Car    119.073
   1    2    7   C2  Car  Car    122.498
   4    2    7  Car  Car  Car    118.430
   1    3    9   C2   C2   O2    122.645
   1    3   12   C2   C2   O3    115.881
   9    3   12   O2   C2   O3    121.473
   2    4    5  Car  Car  Car    118.430
   4    5   11  Car  Car    F    117.467
   4    5    6  Car  Car  Car    121.529
   6    5   11  Car  Car    F    121.004
  10    6   13  Car  Car    F    120.793
   5    6   10  Car  Car  Car    120.041
   5    6   13  Car  Car    F    119.166
   2    7   10  Car  Car  Car    121.529
   6   10    7  Car  Car  Car    120.041
   3   12   14   C2   O3   C3    119.672
  12   14   15   O3   C3   C3    122.311


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