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4-Bromo-2,6-difluorobenzoic acid |
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ID: API-25384 CAS:183065-68-1 Supplier:APIchem SMILES:Brc1cc(F)c(c(F)c1)C(=O)O ChemMol.com FORMULA: C7H3BrF2O2
MASS: 236.9983
EXACT MASS: 235.9284478
INTERATOMIC DISTANCES
Br 1 F 2 F 3 O 4 O 5 C 6
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Br 1 0.0000
F 2 3.4641 0.0000
F 3 3.4641 3.4641 0.0000
O 4 4.5826 3.0000 1.7320 0.0000
O 5 4.5826 1.7320 3.0000 1.7321 0.0000
C 6 3.0000 1.7320 1.7321 1.7321 1.7320 0.0000
C 7 2.6457 1.0000 2.6458 2.6458 2.0000 1.0000
C 8 2.6458 2.6458 1.0000 2.0000 2.6458 1.0001
C 9 1.7320 1.7320 3.0000 3.4641 3.0000 1.7320
C 10 1.7321 3.0000 1.7320 3.0000 3.4641 1.7321
C 11 1.0000 2.6457 2.6458 3.6056 3.6055 2.0000
C 12 4.0000 2.0000 2.0000 1.0001 1.0000 1.0000
H 13 1.8396 1.8397 3.6200 4.0130 3.3533 2.2900
H 14 1.8397 3.6200 1.8397 3.3533 4.0130 2.2901
H 15 5.1927 3.3533 2.2901 0.6200 1.8397 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7320 1.7321 1.0000 1.0001 0.0000
C 12 1.7320 1.7321 2.6457 2.6458 3.0000 0.0000
H 13 1.4158 2.6200 0.6200 2.2901 1.4157 3.1407
H 14 2.6200 1.4158 2.2901 0.6200 1.4158 3.1408
H 15 3.1408 2.6200 4.0131 3.6200 4.2101 1.4158
H 13 H 14 H 15
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H 13 0.0000
H 14 2.8059 0.0000
H 15 4.5380 3.9665 0.0000
ATOMIC CHARGES
Br 1 -0.0501112341
F 2 -0.2045028604
F 3 -0.2045028604
O 4 -0.4769983487
O 5 -0.2449272912
C 6 0.1289631586
C 7 0.1411833226
C 8 0.1411833226
C 9 -0.0114736318
C 10 -0.0114736318
C 11 0.0233473598
C 12 0.3424196565
H 13 0.0657413196
H 14 0.0657413196
H 15 0.2954103991
BOND ANGLES
15 4 12 HO O3 C2 119.998
12 4 15 C2 O3 HO 119.998
8 6 7 Car Car Car 120.001
6 7 9 Car Car Car 120.001
12 6 7 C2 Car Car 120.001
6 7 9 Car Car Car 120.001
7 6 8 Car Car Car 120.001
6 8 10 Car Car Car 119.998
12 6 8 C2 Car Car 119.998
6 8 10 Car Car Car 119.998
7 6 12 Car Car C2 120.001
8 6 12 Car Car C2 119.998
13 9 11 HC Car Car 119.998
11 9 13 Car Car HC 119.998
14 10 11 HC Car Car 120.000
11 10 14 Car Car HC 120.000
TORSION ANGLES
15 4 12 5 0.026
15 4 12 6 179.974
8 6 7 2 179.974
8 6 7 9 0.026
12 6 7 2 0.026
12 6 7 9 179.974
7 6 8 3 179.974
7 6 8 10 0.026
12 6 8 3 0.026
12 6 8 10 179.974
7 6 12 4 179.974
7 6 12 5 0.026
8 6 12 4 0.026
8 6 12 5 179.974
2 7 9 11 179.974
2 7 9 13 0.026
6 7 9 11 0.026
6 7 9 13 179.974
3 8 10 11 179.974
3 8 10 14 0.026
6 8 10 11 0.026
6 8 10 14 179.974
7 9 11 1 179.974
7 9 11 10 0.026
13 9 11 1 0.026
13 9 11 10 179.974
8 10 11 1 179.974
8 10 11 9 0.026
14 10 11 1 0.026
14 10 11 9 179.974
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