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2,6-Difluoro-4-formylbenzonitrile
2,6-Difluoro-4-formylbenzonitrile ID: API-9403
CAS:433939-88-9
Supplier:APIchem

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SMILES:c1c(c(c(cc1C=O)F)C#N)F	ChemMol.com
FORMULA: C8H3F2NO
MASS: 167.1123
EXACT MASS: 167.0182702
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4309     0.8255     0.0000 
   C   4    1.6520     1.4313     0.8272     0.0000 
   C   5    1.4272     1.6525     1.4341     0.8305     0.0000 
   C   6    0.8228     1.4305     1.6530     1.4327     0.8241     0.0000 
   F   7    2.4769     2.1854     1.4316     0.8250     1.4345     2.1864 
   F   8    1.4313     0.8250     1.4296     2.1854     2.4775     2.1835 
   C   9    1.4266     2.1839     2.4780     2.1868     1.4277     0.8250 
   O  10    2.1804     2.8595     2.9783     2.4793     1.6488     1.4290 
   C  11    2.1850     1.4294     0.8250     1.4308     2.1886     2.4780 
   N  12    2.4776     1.6502     1.4289     2.1848     2.8630     2.9769 

              F   7      F   8      C   9      O  10      C  11      N  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    2.8612     0.0000 
   C   9    2.8622     2.8578     0.0000 
   O  10    2.9796     3.5966     0.8250     0.0000 
   C  11    1.6535     1.6509     3.3030     3.7847     0.0000 
   N  12    2.4785     1.4298     3.7826     4.3685     0.8250     0.0000 




ATOMIC CHARGES
   C   1    0.0337666795
   C   2    0.1519724777
   C   3    0.1231325744
   C   4    0.1519724777
   C   5    0.0337666795
   C   6    0.0467179646
   F   7   -0.2033848422
   F   8   -0.2033848422
   C   9    0.2342960317
   O  10   -0.2831427413
   C  11    0.1049737269
   N  12   -0.1906861862


BOND ANGLES
   2    1    6  Car  Car  Car    120.188
   1    2    8  Car  Car    F    120.036
   1    2    3  Car  Car  Car    119.930
   3    2    8  Car  Car    F    120.035
   2    3    4  Car  Car  Car    120.004
   4    3   11  Car  Car   C1    119.998
   2    3   11  Car  Car   C1    119.999
   3    4    7  Car  Car    F    120.104
   5    4    7  Car  Car    F    120.112
   3    4    5  Car  Car  Car    119.784
   4    5    6  Car  Car  Car    119.963
   1    6    9  Car  Car   C2    119.938
   1    6    5  Car  Car  Car    120.132
   5    6    9  Car  Car   C2    119.930
   6    9   10  Car   C2   O2    120.010
   3   11   12  Car   C1   N1    119.997


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