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3-Bromo-2,4,5-trifluorobenzoic acid |
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ID: API-28757 CAS:104222-42-6 Supplier:APIchem SMILES:Brc1c(F)c(cc(F)c1F)C(=O)O ChemMol.com FORMULA: C7H2BrF3O2
MASS: 254.9888
EXACT MASS: 253.9190260
INTERATOMIC DISTANCES
Br 1 F 2 F 3 F 4 O 5 O 6
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Br 1 0.0000
F 2 2.0000 0.0000
F 3 3.4641 4.0000 0.0000
F 4 2.0000 3.4641 2.0000 0.0000
O 5 4.3589 3.0000 3.6055 4.5826 0.0000
O 6 3.6055 1.7320 4.3589 4.5826 1.7321 0.0000
C 7 2.6457 1.7320 2.6458 3.0000 1.7321 1.7320
C 8 1.7320 1.0000 3.0000 2.6457 2.6458 2.0000
C 9 3.0000 2.6458 1.7320 2.6458 2.0000 2.6458
C 10 1.0000 1.7320 2.6458 1.7320 3.4641 3.0000
C 11 2.6458 3.0000 1.0000 1.7321 3.0000 3.4641
C 12 1.7320 2.6457 1.7321 1.0000 3.6056 3.6055
C 13 3.4641 2.0000 3.4641 4.0000 1.0001 1.0000
H 14 3.6200 3.1408 1.8397 3.1408 1.7732 2.8292
H 15 4.8708 3.3533 4.2100 5.1927 0.6200 1.8397
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.7321 0.0000
C 10 1.7320 1.0000 2.0000 0.0000
C 11 1.7321 2.0000 1.0000 1.7321 0.0000
C 12 2.0000 1.7320 1.7321 1.0000 1.0001 0.0000
C 13 1.0000 1.7320 1.7321 2.6457 2.6458 3.0000
H 14 1.4158 2.2901 0.6200 2.6200 1.4158 2.2901
H 15 2.2901 3.1408 2.6200 4.0131 3.6200 4.2101
C 13 H 14 H 15
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C 13 0.0000
H 14 1.8397 0.0000
H 15 1.4158 2.3716 0.0000
ATOMIC CHARGES
Br 1 -0.0442347428
F 2 -0.2033768481
F 3 -0.2024204206
F 4 -0.2012205541
O 5 -0.4770605563
O 6 -0.2450276972
C 7 0.0978845502
C 8 0.1541725629
C 9 -0.0067546721
C 10 0.0917633278
C 11 0.1604582271
C 12 0.1750743096
C 13 0.3397265599
H 14 0.0656066768
H 15 0.2954092769
BOND ANGLES
15 5 13 HO O3 C2 119.998
13 5 15 C2 O3 HO 119.998
9 7 8 Car Car Car 120.001
7 8 10 Car Car Car 120.001
13 7 8 C2 Car Car 120.001
7 8 10 Car Car Car 120.001
8 7 9 Car Car Car 120.001
7 9 11 Car Car Car 119.998
7 9 14 Car Car HC 120.000
13 7 9 C2 Car Car 119.998
7 9 11 Car Car Car 119.998
7 9 14 Car Car HC 120.000
8 7 13 Car Car C2 120.001
9 7 13 Car Car C2 119.998
14 9 11 HC Car Car 120.002
9 11 12 Car Car Car 119.998
11 9 14 Car Car HC 120.002
TORSION ANGLES
15 5 13 6 0.026
15 5 13 7 179.974
9 7 8 2 179.974
9 7 8 10 0.026
13 7 8 2 0.026
13 7 8 10 179.974
8 7 9 11 0.026
8 7 9 14 179.974
13 7 9 11 179.974
13 7 9 14 0.026
8 7 13 5 179.974
8 7 13 6 0.026
9 7 13 5 0.026
9 7 13 6 179.974
2 8 10 1 0.026
2 8 10 12 179.974
7 8 10 1 179.974
7 8 10 12 0.026
7 9 11 3 179.974
7 9 11 12 0.026
14 9 11 3 0.026
14 9 11 12 179.974
1 10 12 4 0.026
1 10 12 11 179.974
8 10 12 4 179.974
8 10 12 11 0.026
3 11 12 4 0.026
3 11 12 10 179.974
9 11 12 4 179.974
9 11 12 10 0.026
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