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4-Bromobenzyl alcohol |
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ID: API-42698 CAS:873-75-6 Supplier:APIchem SMILES:Brc1ccc(CO)cc1 ChemMol.com FORMULA: C7H7BrO
MASS: 187.0339
EXACT MASS: 185.9680268
INTERATOMIC DISTANCES
Br 1 O 2 C 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 4.5826 0.0000
C 3 3.0000 1.7320 0.0000
C 4 4.0000 1.0000 1.0000 0.0000
C 5 2.6457 2.6457 1.0000 1.7320 0.0000
C 6 2.6457 2.0000 1.0000 1.7320 1.7320 0.0000
C 7 1.7320 3.4641 1.7320 2.6457 1.0000 2.0000
C 8 1.7320 3.0000 1.7320 2.6457 2.0000 1.0000
C 9 1.0000 3.6055 2.0000 3.0000 1.7320 1.7320
H 10 4.5875 1.0812 1.5967 0.6200 2.1829 2.3451
H 11 3.9399 1.5968 1.0812 0.6200 1.4155 2.0295
H 12 3.1407 2.8291 1.4157 1.8396 0.6200 2.2900
H 13 3.1408 1.7733 1.4158 1.8397 2.2901 0.6201
H 14 1.8396 4.0130 2.2900 3.1407 1.4158 2.6199
H 15 1.8397 3.3533 2.2901 3.1408 2.6200 1.4158
H 16 5.1927 0.6200 2.2901 1.4158 3.1407 2.6200
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
H 10 3.1512 3.2657 3.5889 0.0000
H 11 2.4059 2.8113 2.9561 0.7971 0.0000
H 12 1.4158 2.6199 2.2900 2.1355 1.3413 0.0000
H 13 2.6200 1.4158 2.2901 2.3980 2.2860 2.8059
H 14 0.6200 2.2900 1.4157 3.5955 2.8161 1.6200
H 15 2.2901 0.6201 1.4158 3.7574 3.3700 3.2400
H 16 4.0130 3.6200 4.2100 1.2045 1.9203 3.2379
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.6200 2.8059 0.0000
H 16 2.3716 4.5379 3.9665 0.0000
ATOMIC CHARGES
Br 1 -0.0502910128
O 2 -0.3904163525
C 3 -0.0221207950
C 4 0.0692333499
C 5 -0.0553540048
C 6 -0.0553540048
C 7 -0.0474297676
C 8 -0.0474297676
C 9 0.0178987658
H 10 0.0607101879
H 11 0.0607101879
H 12 0.0621338071
H 13 0.0621338071
H 14 0.0628642917
H 15 0.0628642917
H 16 0.2098470159
BOND ANGLES
16 2 4 HO O3 C3 120.001
2 4 10 O3 C3 HC 79.995
2 4 11 O3 C3 HC 160.002
4 2 16 C3 O3 HO 120.001
5 3 4 Car Car C3 120.001
3 4 10 Car C3 HC 160.004
3 4 11 Car C3 HC 79.997
6 3 4 Car Car C3 120.001
3 4 10 Car C3 HC 160.004
3 4 11 Car C3 HC 79.997
4 3 5 C3 Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 12 Car Car HC 119.998
6 3 5 Car Car Car 119.999
3 5 7 Car Car Car 120.001
3 5 12 Car Car HC 119.998
4 3 6 C3 Car Car 120.001
3 6 8 Car Car Car 120.001
3 6 13 Car Car HC 120.002
5 3 6 Car Car Car 119.999
3 6 8 Car Car Car 120.001
3 6 13 Car Car HC 120.002
11 4 10 HC C3 HC 80.007
10 4 11 HC C3 HC 80.007
12 5 7 HC Car Car 120.002
5 7 9 Car Car Car 120.001
5 7 14 Car Car HC 120.002
7 5 12 Car Car HC 120.002
13 6 8 HC Car Car 119.997
6 8 9 Car Car Car 120.001
6 8 15 Car Car HC 119.997
8 6 13 Car Car HC 119.997
14 7 9 HC Car Car 119.998
9 7 14 Car Car HC 119.998
15 8 9 HC Car Car 120.002
9 8 15 Car Car HC 120.002
TORSION ANGLES
16 2 4 3 179.974
16 2 4 10 0.026
16 2 4 11 0.026
5 3 4 2 179.974
5 3 4 10 0.026
5 3 4 11 0.026
6 3 4 2 0.026
6 3 4 10 179.974
6 3 4 11 179.974
4 3 5 7 179.974
4 3 5 12 0.026
6 3 5 7 0.026
6 3 5 12 179.974
4 3 6 8 179.974
4 3 6 13 0.026
5 3 6 8 0.026
5 3 6 13 179.974
3 5 7 9 0.026
3 5 7 14 179.974
12 5 7 9 179.974
12 5 7 14 0.026
3 6 8 9 0.026
3 6 8 15 179.974
13 6 8 9 179.974
13 6 8 15 0.026
5 7 9 1 179.974
5 7 9 8 0.026
14 7 9 1 0.026
14 7 9 8 179.974
6 8 9 1 179.974
6 8 9 7 0.026
15 8 9 1 0.026
15 8 9 7 179.974
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