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3-Bromobenzyl chloride |
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ID: API-42894 CAS:932-77-4 Supplier:APIchem SMILES:Brc1cc(ccc1)CCl ChemMol.com FORMULA: C7H6BrCl
MASS: 205.4795
EXACT MASS: 203.9341399
INTERATOMIC DISTANCES
Br 1 Cl 2 C 3 C 4 C 5 C 6
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Br 1 0.0000
Cl 2 4.3589 0.0000
C 3 2.6457 1.7321 0.0000
C 4 1.7320 2.6458 1.0000 0.0000
C 5 3.0000 2.0000 1.0001 1.7321 0.0000
C 6 3.4641 1.0001 1.0000 1.7320 1.7321 0.0000
C 7 1.0000 3.4641 1.7320 1.0000 2.0000 2.6457
C 8 2.6458 3.0000 1.7321 2.0000 1.0000 2.6458
C 9 1.7320 3.6056 2.0000 1.7320 1.7321 3.0000
H 10 1.8397 2.8292 1.4157 0.6200 2.2901 1.8396
H 11 3.6200 1.7732 1.4158 2.2901 0.6200 1.8397
H 12 3.8917 1.0813 1.5967 2.1829 2.3451 0.6200
H 13 3.1021 1.5968 1.0812 1.4155 2.0295 0.6199
H 14 3.1408 3.3533 2.2901 2.6200 1.4158 3.1408
H 15 1.8396 4.2101 2.6200 2.2901 2.2901 3.6200
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 1.0001 0.0000
H 10 1.4158 2.6200 2.2900 0.0000
H 11 2.6200 1.4158 2.2901 2.8059 0.0000
H 12 3.1512 3.2657 3.5889 2.1355 2.3980 0.0000
H 13 2.4059 2.8113 2.9560 1.3414 2.2859 0.7971
H 14 2.2901 0.6200 1.4158 3.2400 1.6200 3.7574
H 15 1.4158 1.4158 0.6200 2.8059 2.8059 4.2079
H 13 H 14 H 15
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H 13 0.0000
H 14 3.3700 0.0000
H 15 3.5650 1.6200 0.0000
ATOMIC CHARGES
Br 1 -0.0502820997
Cl 2 -0.1203964546
C 3 -0.0317395800
C 4 -0.0434441054
C 5 -0.0573763961
C 6 0.0476457838
C 7 0.0181731553
C 8 -0.0604224786
C 9 -0.0477406339
H 10 0.0631627554
H 11 0.0620656085
H 12 0.0478498230
H 13 0.0478498230
H 14 0.0617995265
H 15 0.0628552727
BOND ANGLES
5 3 4 Car Car Car 120.001
3 4 7 Car Car Car 120.001
3 4 10 Car Car HC 119.998
6 3 4 C3 Car Car 120.001
3 4 7 Car Car Car 120.001
3 4 10 Car Car HC 119.998
4 3 5 Car Car Car 120.001
3 5 8 Car Car Car 119.998
3 5 11 Car Car HC 120.000
6 3 5 C3 Car Car 119.998
3 5 8 Car Car Car 119.998
3 5 11 Car Car HC 120.000
4 3 6 Car Car C3 120.001
3 6 12 Car C3 HC 160.004
3 6 13 Car C3 HC 79.995
5 3 6 Car Car C3 119.998
3 6 12 Car C3 HC 160.004
3 6 13 Car C3 HC 79.995
10 4 7 HC Car Car 120.002
4 7 9 Car Car Car 120.001
7 4 10 Car Car HC 120.002
11 5 8 HC Car Car 120.002
5 8 9 Car Car Car 119.998
5 8 14 Car Car HC 120.002
8 5 11 Car Car HC 120.002
13 6 12 HC C3 HC 80.009
12 6 13 HC C3 HC 80.009
14 8 9 HC Car Car 120.000
8 9 15 Car Car HC 119.998
9 8 14 Car Car HC 120.000
TORSION ANGLES
5 3 4 7 0.026
5 3 4 10 179.974
6 3 4 7 179.974
6 3 4 10 0.026
4 3 5 8 0.026
4 3 5 11 179.974
6 3 5 8 179.974
6 3 5 11 0.026
4 3 6 2 179.974
4 3 6 12 0.026
4 3 6 13 0.026
5 3 6 2 0.026
5 3 6 12 179.974
5 3 6 13 179.974
3 4 7 1 179.974
3 4 7 9 0.026
10 4 7 1 0.026
10 4 7 9 179.974
3 5 8 9 0.026
3 5 8 14 179.974
11 5 8 9 179.974
11 5 8 14 0.026
1 7 9 8 179.974
1 7 9 15 0.026
4 7 9 8 0.026
4 7 9 15 179.974
5 8 9 7 0.026
5 8 9 15 179.974
14 8 9 7 179.974
14 8 9 15 0.026
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