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(2,4-Dichloro-phenyl)-acetic acid |
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ID: API-9440 CAS:19719-28-9 Supplier:APIchem SMILES:Clc1c(CC(=O)O)ccc(Cl)c1 ChemMol.com FORMULA: C8H6Cl2O2
MASS: 205.0380
EXACT MASS: 203.9744848
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 C 5 C 6
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Cl 1 0.0000
Cl 2 3.4641 0.0000
O 3 3.6056 5.5678 0.0000
O 4 3.6055 4.3589 1.7320 0.0000
C 5 1.7320 3.0000 2.6458 2.0000 0.0000
C 6 2.0000 4.0000 1.7321 1.7321 1.0000 0.0000
C 7 1.0000 2.6457 3.4641 3.0000 1.0000 1.7320
C 8 2.6458 2.6458 3.0000 1.7320 1.0001 1.7321
C 9 1.7320 1.7320 4.3589 3.6056 1.7320 2.6457
C 10 3.0000 1.7321 4.0000 2.6457 1.7321 2.6458
C 11 2.6457 1.0000 4.5826 3.4641 2.0000 3.0000
C 12 3.0000 4.5826 1.0000 1.0000 1.7321 1.0001
H 13 2.1943 4.5875 1.4156 2.0295 1.5967 0.6200
H 14 1.4332 3.9399 2.1829 2.3451 1.0812 0.6199
H 15 3.1408 3.1408 2.7431 1.2347 1.4158 1.8397
H 16 1.8397 1.8396 4.8708 4.2100 2.2900 3.1407
H 17 3.6200 1.8397 4.3433 2.8292 2.2901 3.1408
H 18 4.2100 5.9770 0.6200 1.8397 3.1408 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7320 1.7321 1.0000 1.0001 0.0000
C 12 2.6458 2.0000 3.4641 3.0000 3.6056 0.0000
H 13 2.1829 2.3451 3.1512 3.2657 3.5889 1.0813
H 14 1.4155 2.0295 2.4059 2.8113 2.9560 1.5968
H 15 2.2901 0.6200 2.6200 1.4158 2.2901 1.7732
H 16 1.4158 2.6200 0.6200 2.2901 1.4157 4.0130
H 17 2.6200 1.4158 2.2901 0.6200 1.4158 3.3533
H 18 4.0130 3.3533 4.8708 4.3433 5.0104 1.4158
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 2.3980 2.2859 0.0000
H 16 3.5955 2.8161 3.2400 0.0000
H 17 3.7574 3.3700 1.6200 2.8059 0.0000
H 18 2.0285 2.7806 3.0000 5.4053 4.6200 0.0000
ATOMIC CHARGES
Cl 1 -0.0832017406
Cl 2 -0.0834957930
O 3 -0.4803842260
O 4 -0.2506507780
C 5 -0.0183609270
C 6 0.0712354407
C 7 0.0460397769
C 8 -0.0552902186
C 9 -0.0247566562
C 10 -0.0430313718
C 11 0.0423717376
C 12 0.3091111840
H 13 0.0426690573
H 14 0.0426690573
H 15 0.0621278383
H 16 0.0646702236
H 17 0.0632161865
H 18 0.2950612088
BOND ANGLES
18 3 12 HO O3 C2 120.002
12 3 18 C2 O3 HO 120.002
7 5 6 Car Car C3 120.001
5 6 12 Car C3 C2 119.998
5 6 13 Car C3 HC 160.004
5 6 14 Car C3 HC 79.995
8 5 6 Car Car C3 119.998
5 6 12 Car C3 C2 119.998
5 6 13 Car C3 HC 160.004
5 6 14 Car C3 HC 79.995
6 5 7 C3 Car Car 120.001
5 7 9 Car Car Car 120.001
8 5 7 Car Car Car 120.001
5 7 9 Car Car Car 120.001
6 5 8 C3 Car Car 119.998
5 8 10 Car Car Car 119.998
5 8 15 Car Car HC 120.000
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 119.998
5 8 15 Car Car HC 120.000
13 6 12 HC C3 C2 79.998
14 6 12 HC C3 C2 160.007
12 6 13 C2 C3 HC 79.998
14 6 13 HC C3 HC 80.009
12 6 14 C2 C3 HC 160.007
13 6 14 HC C3 HC 80.009
15 8 10 HC Car Car 120.002
8 10 11 Car Car Car 119.998
8 10 17 Car Car HC 120.002
10 8 15 Car Car HC 120.002
16 9 11 HC Car Car 119.998
11 9 16 Car Car HC 119.998
17 10 11 HC Car Car 120.000
11 10 17 Car Car HC 120.000
TORSION ANGLES
18 3 12 4 0.026
18 3 12 6 179.974
7 5 6 12 179.974
7 5 6 13 0.026
7 5 6 14 0.026
8 5 6 12 0.026
8 5 6 13 179.974
8 5 6 14 179.974
6 5 7 1 0.026
6 5 7 9 179.974
8 5 7 1 179.974
8 5 7 9 0.026
6 5 8 10 179.974
6 5 8 15 0.026
7 5 8 10 0.026
7 5 8 15 179.974
5 6 12 3 179.974
5 6 12 4 0.026
13 6 12 3 0.026
13 6 12 4 179.974
14 6 12 3 0.026
14 6 12 4 179.974
1 7 9 11 179.974
1 7 9 16 0.026
5 7 9 11 0.026
5 7 9 16 179.974
5 8 10 11 0.026
5 8 10 17 179.974
15 8 10 11 179.974
15 8 10 17 0.026
7 9 11 2 179.974
7 9 11 10 0.026
16 9 11 2 0.026
16 9 11 10 179.974
8 10 11 2 179.974
8 10 11 9 0.026
17 10 11 2 0.026
17 10 11 9 179.974
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