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2,6-Dibromo-4-methylphenol |
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ID: API-45723 CAS:2432-14-6 Supplier:APIchem SMILES:Brc1cc(cc(Br)c1O)C ChemMol.com FORMULA: C7H6Br2O
MASS: 265.9299
EXACT MASS: 263.8785388
INTERATOMIC DISTANCES
Br 1 Br 2 O 3 C 4 C 5 C 6
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Br 1 0.0000
Br 2 3.4641 0.0000
O 3 2.0000 2.0000 0.0000
C 4 2.6457 2.6458 3.0000 0.0000
C 5 3.0000 1.7320 2.6458 1.0001 0.0000
C 6 1.7320 3.0000 2.6457 1.0000 1.7321 0.0000
C 7 1.7320 1.7321 1.0000 2.0000 1.7321 1.7320
C 8 1.0000 2.6458 1.7320 1.7320 2.0000 1.0000
C 9 2.6458 1.0000 1.7321 1.7321 1.0000 2.0000
C 10 3.4641 3.4641 4.0000 1.0000 1.7321 1.7320
H 11 3.6200 1.8397 3.1408 1.4158 0.6200 2.2901
H 12 1.8397 3.6200 3.1407 1.4157 2.2901 0.6200
H 13 3.1995 3.8121 4.0478 1.1766 2.1115 1.5200
H 14 4.0130 4.0131 4.6200 1.6200 2.2901 2.2901
H 15 3.8121 3.1995 4.0478 1.1766 1.5201 2.1114
H 16 2.6200 1.7732 0.6201 3.3533 2.8292 3.1408
C 7 C 8 C 9 C 10 H 11 H 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 3.0000 2.6457 2.6458 0.0000
H 11 2.2901 2.6200 1.4158 1.8397 0.0000
H 12 2.2900 1.4158 2.6200 1.8396 2.8059 0.0000
H 13 3.0634 2.5121 2.9083 0.6200 2.3470 1.4244
H 14 3.6200 3.2380 3.2380 0.6200 2.2901 2.2900
H 15 3.0634 2.9083 2.5121 0.6200 1.4245 2.3470
H 16 1.4158 2.2901 1.8397 4.3433 3.2380 3.6739
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2400 0.8768 0.0000
H 16 4.4626 4.9592 4.3108 0.0000
ATOMIC CHARGES
Br 1 -0.0464803019
Br 2 -0.0464803019
O 3 -0.5045498098
C 4 -0.0481317295
C 5 -0.0412458521
C 6 -0.0412458521
C 7 0.1446553586
C 8 0.0605768029
C 9 0.0605768029
C 10 -0.0396395582
H 11 0.0632345192
H 12 0.0632345192
H 13 0.0277541034
H 14 0.0277541034
H 15 0.0277541034
H 16 0.2922330926
BOND ANGLES
16 3 7 HO O3 Car 119.997
3 7 8 O3 Car Car 120.001
3 7 9 O3 Car Car 119.998
7 3 16 Car O3 HO 119.997
6 4 5 Car Car Car 120.001
4 5 9 Car Car Car 119.998
4 5 11 Car Car HC 120.000
10 4 5 C3 Car Car 119.998
4 5 9 Car Car Car 119.998
4 5 11 Car Car HC 120.000
5 4 6 Car Car Car 120.001
4 6 8 Car Car Car 120.001
4 6 12 Car Car HC 119.998
10 4 6 C3 Car Car 120.001
4 6 8 Car Car Car 120.001
4 6 12 Car Car HC 119.998
5 4 10 Car Car C3 119.998
4 10 13 Car C3 HC 90.000
4 10 14 Car C3 HC 179.974
4 10 15 Car C3 HC 90.000
6 4 10 Car Car C3 120.001
4 10 13 Car C3 HC 90.000
4 10 14 Car C3 HC 179.974
4 10 15 Car C3 HC 90.000
11 5 9 HC Car Car 120.002
9 5 11 Car Car HC 120.002
12 6 8 HC Car Car 120.002
8 6 12 Car Car HC 120.002
9 7 8 Car Car Car 120.001
8 7 9 Car Car Car 120.001
14 10 13 HC C3 HC 90.000
15 10 13 HC C3 HC 179.974
13 10 14 HC C3 HC 90.000
15 10 14 HC C3 HC 90.000
13 10 15 HC C3 HC 179.974
14 10 15 HC C3 HC 90.000
TORSION ANGLES
16 3 7 8 179.974
16 3 7 9 0.026
6 4 5 9 0.026
6 4 5 11 179.974
10 4 5 9 179.974
10 4 5 11 0.026
5 4 6 8 0.026
5 4 6 12 179.974
10 4 6 8 179.974
10 4 6 12 0.026
5 4 10 13 179.974
5 4 10 14 180.000
5 4 10 15 0.026
6 4 10 13 0.026
6 4 10 14 180.000
6 4 10 15 179.974
4 5 9 2 179.974
4 5 9 7 0.026
11 5 9 2 0.026
11 5 9 7 179.974
4 6 8 1 179.974
4 6 8 7 0.026
12 6 8 1 0.026
12 6 8 7 179.974
3 7 8 1 0.026
3 7 8 6 179.974
9 7 8 1 179.974
9 7 8 6 0.026
3 7 9 2 0.026
3 7 9 5 179.974
8 7 9 2 179.974
8 7 9 5 0.026
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