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2-(4-Chlorophenoxy)-2-methylpropionic acid |
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ID: API-42754 CAS:882-09-7 Supplier:APIchem SMILES:Clc1ccc(OC(C)(C)C(=O)O)cc1 ChemMol.com FORMULA: C10H11ClO3
MASS: 214.6455
EXACT MASS: 214.0396719
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 C 5 C 6
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Cl 1 0.0000
O 2 4.0000 0.0000
O 3 6.2450 2.6458 0.0000
O 4 5.1962 2.6458 1.7320 0.0000
C 5 4.5826 1.0000 1.7321 1.7321 0.0000
C 6 5.3785 1.4142 1.5060 2.3942 1.0000 0.0000
C 7 3.8823 1.4142 2.3942 1.5060 1.0000 2.0000
C 8 5.2915 2.0000 1.0000 1.0000 1.0001 1.4143
C 9 3.0000 1.0000 3.4641 3.0000 1.7320 2.3941
C 10 2.6457 1.7320 4.3589 4.0000 2.6457 3.1196
C 11 2.6457 1.7320 3.6056 2.6458 2.0000 2.9093
C 12 1.7320 2.6457 5.1962 4.5826 3.4641 4.0576
C 13 1.7320 2.6457 4.5826 3.4641 3.0000 3.8982
C 14 1.0000 3.0000 5.2915 4.3589 3.6055 4.3813
H 15 5.7474 1.9038 0.8902 2.0631 1.1766 0.6201
H 16 5.9033 1.9038 1.6789 2.9036 1.6200 0.6201
H 17 5.0589 1.0697 2.1243 2.8243 1.1766 0.6200
H 18 3.4258 1.0698 2.8242 2.1242 1.1766 2.0939
H 19 3.5214 1.9038 2.9035 1.6789 1.6200 2.6200
H 20 4.3791 1.9038 2.0631 0.8901 1.1766 2.0939
H 21 3.1407 1.8396 4.4726 4.3433 2.8291 3.1084
H 22 3.1408 1.8397 3.2069 2.0699 1.7733 2.7584
H 23 1.8396 3.1407 5.7415 5.1927 4.0130 4.5352
H 24 1.8397 3.1408 4.8212 3.5191 3.3533 4.3028
H 25 6.7056 3.2380 0.6200 1.8397 2.2901 2.1243
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4142 0.0000
C 9 1.5060 2.6458 0.0000
C 10 2.5036 3.6056 1.0000 0.0000
C 11 1.2393 2.6458 1.0000 1.7320 0.0000
C 12 3.0880 4.3589 1.7320 1.0000 2.0000 0.0000
C 13 2.1918 3.6056 1.7320 2.0000 1.0000 1.7320
C 14 2.9671 4.3589 2.0000 1.7320 1.7320 1.0000
H 15 2.0938 1.0698 2.8242 3.6354 3.1762 4.5352
H 16 2.6200 1.9039 2.9035 3.5257 3.4981 4.4985
H 17 2.0938 1.9038 2.0631 2.6488 2.7583 3.6233
H 18 0.6200 1.9038 0.8902 1.8848 0.8248 2.4900
H 19 0.6201 1.9038 1.6788 2.6112 1.0062 3.0020
H 20 0.6201 1.0697 2.1243 3.1229 1.7778 3.6933
H 21 2.8889 3.8242 1.4157 0.6200 2.2900 1.4158
H 22 0.8248 2.2146 1.4158 2.2901 0.6201 2.6200
H 23 3.6932 4.9340 2.2900 1.4158 2.6199 0.6200
H 24 2.4443 3.8242 2.2901 2.6200 1.4158 2.2901
H 25 2.8242 1.4158 4.0130 4.9340 4.0601 5.7415
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 4.1762 4.7624 0.0000
H 16 4.4769 4.9033 0.8769 0.0000
H 17 3.7041 4.0596 1.2400 0.8769 0.0000
H 18 1.8244 2.4675 2.3532 2.6924 2.0000 0.0000
H 19 1.7907 2.6845 2.6924 3.2401 2.6923 0.8768
H 20 2.6549 3.5055 2.0000 2.6924 2.3532 1.2400
H 21 2.6199 2.2900 3.6785 3.4198 2.5617 2.2904
H 22 1.4158 2.2901 2.9093 3.3736 2.7426 0.7704
H 23 2.2900 1.4157 5.0439 4.9336 4.0576 3.0880
H 24 0.6201 1.4158 4.5138 4.9017 4.1741 2.2098
H 25 5.0104 5.7745 1.5060 2.2501 2.7433 3.3150
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8769 0.0000
H 21 3.0922 3.4950 0.0000
H 22 0.3961 1.2393 2.8059 0.0000
H 23 3.6216 4.3027 1.6200 3.2400 0.0000
H 24 1.9264 2.7990 3.2400 1.6200 2.8059 0.0000
H 25 3.2673 2.3941 5.0728 3.6055 6.3006 5.1927
H 25
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H 25 0.0000
ATOMIC CHARGES
Cl 1 -0.0835385501
O 2 -0.4750544582
O 3 -0.4778599629
O 4 -0.2465049211
C 5 0.2003139431
C 6 -0.0145434275
C 7 -0.0145434275
C 8 0.3484719436
C 9 0.1221774221
C 10 -0.0185146662
C 11 -0.0185146662
C 12 -0.0399348207
C 13 -0.0399348207
C 14 0.0412005327
H 15 0.0273445069
H 16 0.0273445069
H 17 0.0273445069
H 18 0.0273445069
H 19 0.0273445069
H 20 0.0273445069
H 21 0.0654446179
H 22 0.0654446179
H 23 0.0633198981
H 24 0.0633198981
H 25 0.2951838060
BOND ANGLES
9 2 5 Car O3 C3 120.001
2 5 6 O3 C3 C3 90.000
2 5 7 O3 C3 C3 90.000
2 5 8 O3 C3 C2 179.974
5 2 9 C3 O3 Car 120.001
2 9 10 O3 Car Car 120.001
2 9 11 O3 Car Car 120.001
25 3 8 HO O3 C2 120.002
8 3 25 C2 O3 HO 120.002
7 5 6 C3 C3 C3 179.974
5 6 15 C3 C3 HC 89.996
5 6 16 C3 C3 HC 179.974
5 6 17 C3 C3 HC 89.999
8 5 6 C2 C3 C3 90.003
5 6 15 C3 C3 HC 89.996
5 6 16 C3 C3 HC 179.974
5 6 17 C3 C3 HC 89.999
6 5 7 C3 C3 C3 179.974
5 7 18 C3 C3 HC 90.001
5 7 19 C3 C3 HC 179.974
5 7 20 C3 C3 HC 90.004
8 5 7 C2 C3 C3 89.997
5 7 18 C3 C3 HC 90.001
5 7 19 C3 C3 HC 179.974
5 7 20 C3 C3 HC 90.004
6 5 8 C3 C3 C2 90.003
7 5 8 C3 C3 C2 89.997
16 6 15 HC C3 HC 90.000
17 6 15 HC C3 HC 179.974
15 6 16 HC C3 HC 90.000
17 6 16 HC C3 HC 90.005
15 6 17 HC C3 HC 179.974
16 6 17 HC C3 HC 90.005
19 7 18 HC C3 HC 89.995
20 7 18 HC C3 HC 179.974
18 7 19 HC C3 HC 89.995
20 7 19 HC C3 HC 90.000
18 7 20 HC C3 HC 179.974
19 7 20 HC C3 HC 90.000
11 9 10 Car Car Car 119.999
9 10 12 Car Car Car 120.001
9 10 21 Car Car HC 119.998
10 9 11 Car Car Car 119.999
9 11 13 Car Car Car 120.001
9 11 22 Car Car HC 120.002
21 10 12 HC Car Car 120.002
10 12 14 Car Car Car 120.001
10 12 23 Car Car HC 120.002
12 10 21 Car Car HC 120.002
22 11 13 HC Car Car 119.997
11 13 14 Car Car Car 120.001
11 13 24 Car Car HC 119.997
13 11 22 Car Car HC 119.997
23 12 14 HC Car Car 119.998
14 12 23 Car Car HC 119.998
24 13 14 HC Car Car 120.002
14 13 24 Car Car HC 120.002
TORSION ANGLES
9 2 5 6 179.974
9 2 5 7 0.026
9 2 5 8 0.026
5 2 9 10 179.974
5 2 9 11 0.026
25 3 8 4 0.026
25 3 8 5 179.974
2 5 6 15 179.974
2 5 6 16 179.974
2 5 6 17 0.026
7 5 6 15 179.974
7 5 6 16 179.974
7 5 6 17 0.026
8 5 6 15 0.026
8 5 6 16 0.026
8 5 6 17 179.974
2 5 7 18 0.026
2 5 7 19 0.026
2 5 7 20 179.974
6 5 7 18 0.026
6 5 7 19 0.026
6 5 7 20 179.974
8 5 7 18 179.974
8 5 7 19 179.974
8 5 7 20 0.026
2 5 8 3 179.974
2 5 8 4 0.026
6 5 8 3 0.026
6 5 8 4 179.974
7 5 8 3 179.974
7 5 8 4 0.026
2 9 10 12 179.974
2 9 10 21 0.026
11 9 10 12 0.026
11 9 10 21 179.974
2 9 11 13 179.974
2 9 11 22 0.026
10 9 11 13 0.026
10 9 11 22 179.974
9 10 12 14 0.026
9 10 12 23 179.974
21 10 12 14 179.974
21 10 12 23 0.026
9 11 13 14 0.026
9 11 13 24 179.974
22 11 13 14 179.974
22 11 13 24 0.026
10 12 14 1 179.974
10 12 14 13 0.026
23 12 14 1 0.026
23 12 14 13 179.974
11 13 14 1 179.974
11 13 14 12 0.026
24 13 14 1 0.026
24 13 14 12 179.974
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