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2,3,4-TRIFLUOROPHENOL
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ID: BP-10409
CAS:2822-41-5 Supplier:BroadPharm SMILES:c1(c(c(ccc1F)O)F)F FORMULA: C6H3F3O
MASS: 148.0826
EXACT MASS: 148.0135994
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.4292 0.0000
C 3 1.4280 2.4735 0.0000
C 4 2.4699 1.4259 2.8500 0.0000
C 5 2.4708 2.8481 1.4306 2.4570 0.0000
C 6 2.8604 2.4585 2.4942 1.3950 1.4501 0.0000
F 7 2.4983 1.4378 3.7977 2.4670 4.2856 3.7557
F 8 1.4636 2.5062 2.5043 3.8095 3.8112 4.3240
F 9 2.4807 3.7871 1.4375 4.2875 2.4895 3.8132
O 10 3.7659 2.4579 4.2750 1.4251 3.7636 2.4375
F 7 F 8 F 9 O 10
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F 7 0.0000
F 8 2.9085 0.0000
F 9 4.9790 2.8772 0.0000
O 10 2.8156 4.9640 5.7125 0.0000
ATOMIC CHARGES
C 1 0.1977951163
C 2 0.2082246027
C 3 0.1698535217
C 4 0.2252926046
C 5 0.0354003993
C 6 0.0468513840
F 7 -0.1983200662
F 8 -0.1992985641
F 9 -0.2017175274
O 10 -0.2840814709
BOND ANGLES
4 6 5 Car Car Car 119.433
6 5 3 Car Car Car 119.955
5 6 4 Car Car Car 119.433
6 4 2 Car Car Car 121.276
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
5 3 1 2 0.026
5 3 1 8 179.974
9 3 1 2 179.974
9 3 1 8 0.026
10 4 2 1 179.974
10 4 2 7 0.026
6 4 2 1 0.026
6 4 2 7 179.974
6 5 3 1 0.026
6 5 3 9 179.974
4 6 5 3 0.026
5 6 4 2 0.026
5 6 4 10 179.974
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