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2-Bromo-4-fluoropyridine |
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ID: API-23579 CAS:357927-50-5 Supplier:APIchem SMILES:Brc1nccc(F)c1 ChemMol.com FORMULA: C5H3BrFN
MASS: 175.9864
EXACT MASS: 174.9432893
INTERATOMIC DISTANCES
Br 1 F 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
F 2 3.4641 0.0000
N 3 1.7320 3.0000 0.0000
C 4 2.6457 1.0000 2.0000 0.0000
C 5 1.7320 1.7320 1.7320 1.0000 0.0000
C 6 3.0000 1.7321 1.7321 1.0001 1.7321 0.0000
C 7 1.0000 2.6457 1.0000 1.7320 1.0000 2.0000
C 8 2.6458 2.6458 1.0001 1.7321 2.0000 1.0000
H 9 1.8397 1.8396 2.2900 1.4157 0.6200 2.2901
H 10 3.6200 1.8397 2.2901 1.4158 2.2901 0.6200
H 11 3.1408 3.1408 1.4158 2.2901 2.6200 1.4158
C 7 C 8 H 9 H 10 H 11
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C 7 0.0000
C 8 1.7321 0.0000
H 9 1.4158 2.6200 0.0000
H 10 2.6200 1.4158 2.8059 0.0000
H 11 2.2901 0.6200 3.2400 1.6200 0.0000
ATOMIC CHARGES
Br 1 -0.0286298322
F 2 -0.2053529804
N 3 -0.2480656805
C 4 0.1273497992
C 5 0.0059732135
C 6 -0.0082417170
C 7 0.1089532690
C 8 0.0315456303
H 9 0.0672741209
H 10 0.0661313789
H 11 0.0830627983
BOND ANGLES
8 3 7 Car Nar Car 120.001
7 3 8 Car Nar Car 120.001
3 8 11 Nar Car HC 120.000
6 4 5 Car Car Car 120.001
4 5 7 Car Car Car 120.001
4 5 9 Car Car HC 119.998
5 4 6 Car Car Car 120.001
4 6 8 Car Car Car 119.998
4 6 10 Car Car HC 120.000
9 5 7 HC Car Car 120.002
7 5 9 Car Car HC 120.002
10 6 8 HC Car Car 120.002
6 8 11 Car Car HC 120.002
8 6 10 Car Car HC 120.002
TORSION ANGLES
8 3 7 1 179.974
8 3 7 5 0.026
7 3 8 6 0.026
7 3 8 11 179.974
2 4 5 7 179.974
2 4 5 9 0.026
6 4 5 7 0.026
6 4 5 9 179.974
2 4 6 8 179.974
2 4 6 10 0.026
5 4 6 8 0.026
5 4 6 10 179.974
4 5 7 1 179.974
4 5 7 3 0.026
9 5 7 1 0.026
9 5 7 3 179.974
4 6 8 3 0.026
4 6 8 11 179.974
10 6 8 3 179.974
10 6 8 11 0.026
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