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2,6-Difluoro-4-formylbenzonitrile |
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ID: API-9403 CAS:433939-88-9 Supplier:APIchem 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
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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
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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
9 6 1 C2 Car Car 119.938
6 1 2 Car Car Car 120.188
5 4 7 Car Car F 120.112
11 3 4 C1 Car Car 119.998
3 4 7 Car Car F 120.104
3 4 5 Car Car Car 119.784
3 2 8 Car Car F 120.035
1 6 9 Car Car C2 119.938
6 9 10 Car C2 O2 120.010
7 4 5 F Car Car 120.112
4 5 6 Car Car Car 119.963
8 2 3 F Car Car 120.035
2 3 4 Car Car Car 120.004
2 3 11 Car Car C1 119.999
4 3 11 Car Car C1 119.998
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
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