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4-Fluoro-2-methylphenylacetic acid
4-Fluoro-2-methylphenylacetic acid ID: API-9407
CAS:407640-40-8
Supplier:APIchem

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SMILES:c1(ccc(c(c1)C)CC(=O)O)F	ChemMol.com
FORMULA: C9H9FO2
MASS: 168.1650
EXACT MASS: 168.0586577
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    1.4310     0.8255     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4341     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4326     0.8241     0.0000 
   C   7    2.1808     2.4775     2.1880     1.4339     0.8250     1.4283 
   F   8    0.8249     1.4303     2.1842     2.4769     2.1804     1.4264 
   C   9    2.4770     2.1854     1.4316     0.8251     1.4345     2.1864 
   C  10    2.9757     2.8602     2.1853     1.4290     1.6541     2.4782 
   O  11    3.7819     3.5986     2.8605     2.1828     2.4791     3.3032 
   O  12    2.8578     2.9763     2.4771     1.6500     1.4305     2.1852 

              C   7      F   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    2.8547     0.0000 
   C   9    1.6571     3.3020     0.0000 
   C  10    1.4364     3.7816     0.8250     0.0000 
   O  11    2.1898     4.5946     1.4289     0.8250     0.0000 
   O  12    0.8307     3.5960     1.4289     0.8250     1.4290     0.0000 




ATOMIC CHARGES
   C   1    0.1398107885
   C   2    0.0293076204
   C   3   -0.0017244788
   C   4   -0.0147537106
   C   5   -0.0230327729
   C   6    0.0250866059
   C   7    0.0307841860
   F   8   -0.2041825662
   C   9    0.1400492765
   C  10    0.3692086580
   O  11   -0.2452768034
   O  12   -0.2452768034


BOND ANGLES
   2    1    6  Car  Car  Car    120.178
   6    1    8  Car  Car    F    119.911
   2    1    8  Car  Car    F    119.911
   1    2    3  Car  Car  Car    119.936
   2    3    4  Car  Car  Car    120.000
   3    4    9  Car  Car   C3    120.104
   3    4    5  Car  Car  Car    119.794
   5    4    9  Car  Car   C3    120.102
   4    5    7  Car  Car   C3    120.024
   6    5    7  Car  Car   C3    120.020
   4    5    6  Car  Car  Car    119.956
   1    6    5  Car  Car  Car    120.135
   4    9   10  Car   C3  Cac    120.002
   9   10   11   C3  Cac O.co2    119.999
   9   10   12   C3  Cac O.co2    119.999
  11   10   12 O.co2  Cac O.co2    120.002


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