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4-Fluoro-2-methylphenylacetic acid |
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ID: API-9407 CAS:407640-40-8 Supplier:APIchem 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
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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
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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
8 1 2 F Car Car 119.911
1 2 3 Car Car Car 119.936
6 5 7 Car Car C3 120.020
2 1 8 Car Car F 119.911
5 4 9 Car Car C3 120.102
4 9 10 Car C3 Cac 120.002
9 4 5 C3 Car Car 120.102
4 5 7 Car Car C3 120.024
4 5 6 Car Car Car 119.956
12 10 11 O.co2 Cac O.co2 120.002
7 5 6 C3 Car Car 120.020
5 6 1 Car Car Car 120.135
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
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