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1-Bromo-2,4,6-trifluorobenzene |
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ID: API-45590 CAS:2367-76-2 Supplier:APIchem SMILES:Brc1c(F)cc(F)cc1F ChemMol.com FORMULA: C6H2BrF3
MASS: 210.9793
EXACT MASS: 209.9291967
INTERATOMIC DISTANCES
Br 1 F 2 F 3 F 4 C 5 C 6
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Br 1 0.0000
F 2 2.0000 0.0000
F 3 2.0000 3.4641 0.0000
F 4 4.0000 3.4641 3.4641 0.0000
C 5 1.0000 1.7320 1.7321 3.0000 0.0000
C 6 1.7320 1.0000 2.6458 2.6457 1.0000 0.0000
C 7 1.7321 2.6458 1.0000 2.6458 1.0001 1.7321
C 8 2.6457 1.7320 3.0000 1.7320 1.7320 1.0000
C 9 2.6458 3.0000 1.7320 1.7321 1.7321 2.0000
C 10 3.0000 2.6457 2.6458 1.0000 2.0000 1.7320
H 11 3.1407 1.8397 3.6200 1.8396 2.2900 1.4158
H 12 3.1408 3.6200 1.8397 1.8397 2.2901 2.6200
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7321 0.0000
C 10 1.7321 1.0000 1.0001 0.0000
H 11 2.6200 0.6200 2.2901 1.4157 0.0000
H 12 1.4158 2.2901 0.6200 1.4158 2.8059 0.0000
ATOMIC CHARGES
Br 1 -0.0443524197
F 2 -0.2041438201
F 3 -0.2041438201
F 4 -0.2053023032
C 5 0.0882646148
C 6 0.1427805907
C 7 0.1427805907
C 8 0.0100791512
C 9 0.0100791512
C 10 0.1289076958
H 11 0.0675252845
H 12 0.0675252845
BOND ANGLES
7 5 6 Car Car Car 120.001
5 6 8 Car Car Car 120.001
6 5 7 Car Car Car 120.001
5 7 9 Car Car Car 119.998
11 8 10 HC Car Car 119.998
10 8 11 Car Car HC 119.998
12 9 10 HC Car Car 120.000
10 9 12 Car Car HC 120.000
TORSION ANGLES
1 5 6 2 0.026
1 5 6 8 179.974
7 5 6 2 179.974
7 5 6 8 0.026
1 5 7 3 0.026
1 5 7 9 179.974
6 5 7 3 179.974
6 5 7 9 0.026
2 6 8 10 179.974
2 6 8 11 0.026
5 6 8 10 0.026
5 6 8 11 179.974
3 7 9 10 179.974
3 7 9 12 0.026
5 7 9 10 0.026
5 7 9 12 179.974
6 8 10 4 179.974
6 8 10 9 0.026
11 8 10 4 0.026
11 8 10 9 179.974
7 9 10 4 179.974
7 9 10 8 0.026
12 9 10 4 0.026
12 9 10 8 179.974
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