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3-Chlorobenzyl alcohol |
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ID: API-42692 CAS:873-63-2 Supplier:APIchem SMILES:Clc1cc(CO)ccc1 ChemMol.com FORMULA: C7H7ClO
MASS: 142.5829
EXACT MASS: 142.0185425
INTERATOMIC DISTANCES
Cl 1 O 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
O 2 4.3589 0.0000
C 3 2.6457 1.7321 0.0000
C 4 3.4641 1.0001 1.0000 0.0000
C 5 1.7320 2.6458 1.0000 1.7320 0.0000
C 6 3.0000 2.0000 1.0001 1.7321 1.7321 0.0000
C 7 1.0000 3.4641 1.7320 2.6457 1.0000 2.0000
C 8 2.6458 3.0000 1.7321 2.6458 2.0000 1.0000
C 9 1.7320 3.6056 2.0000 3.0000 1.7320 1.7321
H 10 3.8917 1.0813 1.5967 0.6200 2.1829 2.3451
H 11 3.1021 1.5968 1.0812 0.6199 1.4155 2.0295
H 12 1.8397 2.8292 1.4157 1.8396 0.6200 2.2901
H 13 3.6200 1.7732 1.4158 1.8397 2.2901 0.6200
H 14 3.1408 3.3533 2.2901 3.1408 2.6200 1.4158
H 15 1.8396 4.2101 2.6200 3.6200 2.2901 2.2901
H 16 4.8708 0.6200 2.2901 1.4158 3.1408 2.6200
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 1.0001 0.0000
H 10 3.1512 3.2657 3.5889 0.0000
H 11 2.4059 2.8113 2.9560 0.7971 0.0000
H 12 1.4158 2.6200 2.2900 2.1355 1.3414 0.0000
H 13 2.6200 1.4158 2.2901 2.3980 2.2859 2.8059
H 14 2.2901 0.6200 1.4158 3.7574 3.3700 3.2400
H 15 1.4158 1.4158 0.6200 4.2079 3.5650 2.8059
H 16 4.0131 3.6200 4.2101 1.2046 1.9203 3.2380
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 1.6200 0.0000
H 15 2.8059 1.6200 0.0000
H 16 2.3716 3.9665 4.8185 0.0000
ATOMIC CHARGES
Cl 1 -0.0835318066
O 2 -0.3904157860
C 3 -0.0208091383
C 4 0.0692753373
C 5 -0.0380306226
C 6 -0.0563108040
C 7 0.0413052733
C 8 -0.0600523859
C 9 -0.0433692912
H 10 0.0607107308
H 11 0.0607107308
H 12 0.0635511655
H 13 0.0621021756
H 14 0.0618105429
H 15 0.0632068596
H 16 0.2098470188
BOND ANGLES
16 2 4 HO O3 C3 119.998
2 4 10 O3 C3 HC 79.998
2 4 11 O3 C3 HC 160.007
4 2 16 C3 O3 HO 119.998
5 3 4 Car Car C3 120.001
3 4 10 Car C3 HC 160.004
3 4 11 Car C3 HC 79.995
6 3 4 Car Car C3 119.998
3 4 10 Car C3 HC 160.004
3 4 11 Car C3 HC 79.995
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 120.001
3 5 7 Car Car Car 120.001
3 5 12 Car Car HC 119.998
4 3 6 C3 Car Car 119.998
3 6 8 Car Car Car 119.998
3 6 13 Car Car HC 120.000
5 3 6 Car Car Car 120.001
3 6 8 Car Car Car 119.998
3 6 13 Car Car HC 120.000
11 4 10 HC C3 HC 80.009
10 4 11 HC C3 HC 80.009
12 5 7 HC Car Car 120.002
5 7 9 Car Car Car 120.001
7 5 12 Car Car HC 120.002
13 6 8 HC Car Car 120.002
6 8 9 Car Car Car 119.998
6 8 14 Car Car HC 120.002
8 6 13 Car Car HC 120.002
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
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 1 179.974
3 5 7 9 0.026
12 5 7 1 0.026
12 5 7 9 179.974
3 6 8 9 0.026
3 6 8 14 179.974
13 6 8 9 179.974
13 6 8 14 0.026
1 7 9 8 179.974
1 7 9 15 0.026
5 7 9 8 0.026
5 7 9 15 179.974
6 8 9 7 0.026
6 8 9 15 179.974
14 8 9 7 179.974
14 8 9 15 0.026
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