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4-Bromo-2,6-difluoroanisole |
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ID: API-28755 CAS:104197-14-0 Supplier:APIchem SMILES:Brc1cc(F)c(OC)c(F)c1 ChemMol.com FORMULA: C7H5BrF2O
MASS: 223.0148
EXACT MASS: 221.9491832
INTERATOMIC DISTANCES
Br 1 F 2 F 3 O 4 C 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 4.0000 2.0000 2.0000 0.0000
C 5 3.0000 1.7320 1.7321 1.0000 0.0000
C 6 2.6457 1.0000 2.6458 1.7320 1.0000 0.0000
C 7 2.6458 2.6458 1.0000 1.7321 1.0001 1.7321
C 8 1.7320 1.7320 3.0000 2.6457 1.7320 1.0000
C 9 1.7321 3.0000 1.7320 2.6458 1.7321 2.0000
C 10 1.0000 2.6457 2.6458 3.0000 2.0000 1.7320
C 11 4.5826 3.0000 1.7320 1.0001 1.7321 2.6458
H 12 1.8396 1.8397 3.6200 3.1407 2.2900 1.4158
H 13 1.8397 3.6200 1.8397 3.1408 2.2901 2.6200
H 14 4.1339 3.0634 1.1121 1.1767 1.5201 2.5121
H 15 5.0104 3.6200 1.8397 1.6200 2.2901 3.2380
H 16 5.0675 3.0634 2.3520 1.1766 2.1114 2.9083
C 7 C 8 C 9 C 10 C 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
C 11 2.0000 3.4641 3.0000 3.6056 0.0000
H 12 2.6200 0.6200 2.2901 1.4157 4.0130 0.0000
H 13 1.4158 2.2901 0.6200 1.4158 3.3533 2.8059
H 14 1.4956 3.1995 2.4825 3.1880 0.6200 3.7870
H 15 2.3716 4.0130 3.3533 4.0601 0.6200 4.5801
H 16 2.5558 3.8121 3.5505 4.0750 0.6200 4.3170
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 2.7824 0.0000
H 15 3.6200 0.8768 0.0000
H 16 3.9390 1.2399 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0501086179
F 2 -0.2015205602
F 3 -0.2015205602
O 4 -0.4895762860
C 5 0.1903605797
C 6 0.1686968115
C 7 0.1686968115
C 8 -0.0086467582
C 9 -0.0086467582
C 10 0.0235435169
C 11 0.0790511011
H 12 0.0658404577
H 13 0.0658404577
H 14 0.0659966015
H 15 0.0659966015
H 16 0.0659966015
BOND ANGLES
11 4 5 C3 O3 Car 119.998
4 5 6 O3 Car Car 120.001
4 5 7 O3 Car Car 119.998
5 4 11 Car O3 C3 119.998
4 11 14 O3 C3 HC 90.004
4 11 15 O3 C3 HC 179.974
4 11 16 O3 C3 HC 89.996
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
12 8 10 HC Car Car 119.998
10 8 12 Car Car HC 119.998
13 9 10 HC Car Car 120.000
10 9 13 Car Car HC 120.000
15 11 14 HC C3 HC 90.000
16 11 14 HC C3 HC 179.974
14 11 15 HC C3 HC 90.000
16 11 15 HC C3 HC 90.000
14 11 16 HC C3 HC 179.974
15 11 16 HC C3 HC 90.000
TORSION ANGLES
11 4 5 6 179.974
11 4 5 7 0.026
5 4 11 14 0.026
5 4 11 15 179.974
5 4 11 16 179.974
4 5 6 2 0.026
4 5 6 8 179.974
7 5 6 2 179.974
7 5 6 8 0.026
4 5 7 3 0.026
4 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 12 0.026
5 6 8 10 0.026
5 6 8 12 179.974
3 7 9 10 179.974
3 7 9 13 0.026
5 7 9 10 0.026
5 7 9 13 179.974
6 8 10 1 179.974
6 8 10 9 0.026
12 8 10 1 0.026
12 8 10 9 179.974
7 9 10 1 179.974
7 9 10 8 0.026
13 9 10 1 0.026
13 9 10 8 179.974
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