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3-Bromo-2-methoxybenzoic acid |
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ID: API-29026 CAS:101084-39-3 Supplier:APIchem SMILES:Brc1c(OC)c(ccc1)C(=O)[O-] ChemMol.com FORMULA: C8H6BrO3
MASS: 230.0354
EXACT MASS: 228.9500311
TOTAL CHARGE: -1
INTERATOMIC DISTANCES
Br 1 O 2 O 3 O 4 C 5 C 6
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Br 1 0.0000
O 2 2.0000 0.0000
O 3 4.3589 3.0000 0.0000
O 4 3.6055 1.7321 1.7320 0.0000
C 5 1.7320 1.0000 2.6458 2.0000 0.0000
C 6 2.6458 1.7321 1.7320 1.7320 1.0001 0.0000
C 7 1.0000 1.7320 3.4641 3.0000 1.0000 1.7321
C 8 3.0000 2.6458 2.0000 2.6457 1.7321 1.0000
C 9 1.7320 2.6457 3.6055 3.6056 1.7320 2.0000
C 10 2.6457 3.0000 3.0000 3.4641 2.0000 1.7321
C 11 3.4641 2.0000 1.0000 1.0000 1.7321 1.0000
C 12 1.7320 1.0000 4.0000 2.6458 1.7320 2.6458
H 13 3.6200 3.1408 1.7732 2.8292 2.2901 1.4158
H 14 1.8397 3.1407 4.2100 4.2100 2.2900 2.6200
H 15 3.1407 3.6200 3.3533 4.0131 2.6200 2.2901
H 16 1.1121 1.1766 4.0478 2.9083 1.5200 2.5121
H 17 1.8397 1.6199 4.6200 3.2380 2.2900 3.2380
H 18 2.3520 1.1766 4.0477 2.5121 2.1114 2.9083
C 7 C 8 C 9 C 10 C 11 C 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 1.7320 1.0001 1.0000 0.0000
C 11 2.6458 1.7320 3.0000 2.6458 0.0000
C 12 2.0000 3.4641 3.0000 3.6055 3.0000 0.0000
H 13 2.6200 0.6200 2.2901 1.4158 1.8397 4.0130
H 14 1.4158 2.2901 0.6200 1.4157 3.6200 3.3533
H 15 2.2901 1.4158 1.4158 0.6200 3.1408 4.2100
H 16 1.4956 3.1995 2.4825 3.1879 3.0634 0.6200
H 17 2.3716 4.0130 3.3533 4.0601 3.6200 0.6200
H 18 2.5558 3.8121 3.5505 4.0750 3.0634 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 1.6200 1.6199 0.0000
H 16 3.7870 2.7824 3.7712 0.0000
H 17 4.5801 3.6200 4.6468 0.8768 0.0000
H 18 4.3170 3.9390 4.6900 1.2399 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0464983121
O 2 -0.4933567922
O 3 -0.5445114228
O 4 -0.5445114228
C 5 0.1427840541
C 6 0.0400492745
C 7 0.0600948528
C 8 -0.0493232747
C 9 -0.0441876486
C 10 -0.0598772721
C 11 0.0751934090
C 12 0.0788660474
H 13 0.0625126114
H 14 0.0629714005
H 15 0.0618119920
H 16 0.0659941678
H 17 0.0659941678
H 18 0.0659941678
BOND ANGLES
12 2 5 C3 O3 Car 120.001
2 5 6 O3 Car Car 119.998
2 5 7 O3 Car Car 120.001
5 2 12 Car O3 C3 120.001
2 12 16 O3 C3 HC 90.001
2 12 17 O3 C3 HC 179.974
2 12 18 O3 C3 HC 89.999
7 5 6 Car Car Car 120.001
5 6 8 Car Car Car 119.998
5 6 11 Car Car Cac 120.001
6 5 7 Car Car Car 120.001
5 7 9 Car Car Car 120.001
11 6 8 Cac Car Car 120.001
6 8 10 Car Car Car 119.998
6 8 13 Car Car HC 120.002
8 6 11 Car Car Cac 120.001
13 8 10 HC Car Car 120.000
8 10 15 Car Car HC 119.998
10 8 13 Car Car HC 120.000
14 9 10 HC Car Car 119.998
9 10 15 Car Car HC 120.001
10 9 14 Car Car HC 119.998
17 12 16 HC C3 HC 90.000
18 12 16 HC C3 HC 179.974
16 12 17 HC C3 HC 90.000
18 12 17 HC C3 HC 90.000
16 12 18 HC C3 HC 179.974
17 12 18 HC C3 HC 90.000
TORSION ANGLES
12 2 5 6 179.974
12 2 5 7 0.026
5 2 12 16 0.026
5 2 12 17 179.974
5 2 12 18 179.974
2 5 6 8 179.974
2 5 6 11 0.026
7 5 6 8 0.026
7 5 6 11 179.974
2 5 7 1 0.026
2 5 7 9 179.974
6 5 7 1 179.974
6 5 7 9 0.026
5 6 8 10 0.026
5 6 8 13 179.974
11 6 8 10 179.974
11 6 8 13 0.026
5 6 11 3 179.974
5 6 11 4 0.026
8 6 11 3 0.026
8 6 11 4 179.974
1 7 9 10 179.974
1 7 9 14 0.026
5 7 9 10 0.026
5 7 9 14 179.974
6 8 10 9 0.026
6 8 10 15 179.974
13 8 10 9 179.974
13 8 10 15 0.026
7 9 10 8 0.026
7 9 10 15 179.974
14 9 10 8 179.974
14 9 10 15 0.026
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