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Methyl 3-hydroxy-2-naphthoate |
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ID: API-42758 CAS:883-99-8 Supplier:APIchem SMILES:Oc1c(cc2c(c1)cccc2)C(=O)OC ChemMol.com FORMULA: C12H10O3
MASS: 202.2060
EXACT MASS: 202.0629942
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 3.0000 0.0000
O 3 1.7320 1.7320 0.0000
C 4 3.0000 3.0000 3.4641 0.0000
C 5 2.6458 3.6056 3.6055 1.0000 0.0000
C 6 2.6458 2.0000 2.6458 1.0000 1.7320 0.0000
C 7 1.7320 1.7320 1.7320 1.7321 2.0000 1.0001
C 8 1.7321 3.4641 3.0000 1.7320 1.0000 2.0000
C 9 1.0000 2.6457 2.0000 2.0000 1.7321 1.7321
C 10 4.0415 3.6230 4.3907 1.0416 1.7761 1.7602
C 11 3.4922 4.6264 4.6203 1.7761 1.0416 2.6902
C 12 4.6536 4.6402 5.2641 1.8001 2.0693 2.7087
C 13 4.4241 5.0693 5.3622 2.0693 1.8001 3.0693
C 14 2.0000 1.0000 1.0000 2.6458 3.0000 1.7321
C 15 3.6055 1.0000 2.0000 4.0000 4.5826 3.0000
H 16 3.1408 1.7733 2.8292 1.4158 2.2901 0.6200
H 17 1.8397 4.0131 3.3533 2.2901 1.4158 2.6200
H 18 4.3808 3.5020 4.5015 1.4559 2.3300 1.8710
H 19 3.5458 5.0498 4.8552 2.3300 1.4559 3.1811
H 20 5.2633 5.0700 5.8093 2.3593 2.6893 3.2061
H 21 4.9366 5.6893 5.9510 2.6893 2.3593 3.6892
H 22 0.6200 3.6200 2.2901 3.3533 2.8292 3.1408
H 23 3.1879 1.1766 1.4956 4.0478 4.5067 3.0634
H 24 4.0601 1.6199 2.3716 4.6200 5.1927 3.6200
H 25 4.0750 1.1766 2.5558 4.0477 4.7390 3.0634
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 1.0001 0.0000
C 10 2.6799 2.6902 3.0416 0.0000
C 11 3.0416 1.7602 2.6799 2.0694 0.0000
C 12 3.5322 3.0693 3.6767 1.0417 1.8002 0.0000
C 13 3.6767 2.7087 3.5322 1.8002 1.0417 1.0416
C 14 1.0000 2.6458 1.7320 3.4922 4.0415 4.4241
C 15 2.6457 4.3589 3.4641 4.5977 5.6113 5.6239
H 16 1.4158 2.6200 2.2901 1.8547 3.1851 2.8837
H 17 2.2901 0.6200 1.4158 3.1851 1.8547 3.4191
H 18 2.8621 3.1811 3.3913 0.6199 2.6893 1.4558
H 19 3.3913 1.8710 2.8621 2.6893 0.6199 2.3593
H 20 4.0814 3.6892 4.2806 1.4559 2.3594 0.6200
H 21 4.2806 3.2061 4.0814 2.3594 1.4559 1.4558
H 22 2.2901 1.8397 1.4158 4.3865 3.5407 4.8915
H 23 2.5121 4.1517 3.1995 4.7594 5.5477 5.7577
H 24 3.2379 4.9340 4.0130 5.2069 6.2243 6.2363
H 25 2.9083 4.6403 3.8121 4.5161 5.7414 5.5564
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 4.6536 0.0000
C 15 6.0693 1.7320 0.0000
H 16 3.4191 1.8397 2.7431 0.0000
H 17 2.8837 3.1408 4.8708 3.2400 0.0000
H 18 2.3593 3.5458 4.4323 1.7531 3.7142 0.0000
H 19 1.4558 4.3808 6.0159 3.7142 1.7531 3.3092
H 20 1.4558 4.9366 6.0346 3.2970 4.0333 1.6657
H 21 0.6200 5.2633 6.6892 4.0333 3.2970 2.8787
H 22 4.5334 2.6200 4.2100 3.6739 1.7321 4.7820
H 23 6.1025 1.5200 0.6200 2.9283 4.6147 4.6711
H 24 6.6892 2.2900 0.6200 3.3533 5.4271 5.0225
H 25 6.0992 2.1114 0.6200 2.6913 5.1887 4.2708
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8787 0.0000
H 21 1.6657 1.6658 0.0000
H 22 3.4851 5.5099 4.9962 0.0000
H 23 5.9001 6.2135 6.7192 3.7712 0.0000
H 24 6.6199 6.6380 7.3092 4.6468 0.8768 0.0000
H 25 6.1919 5.9157 6.7166 4.6900 1.2399 0.8768
H 25
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H 25 0.0000
ATOMIC CHARGES
O 1 -0.5059254869
O 2 -0.4643679486
O 3 -0.2448377332
C 4 -0.0168792506
C 5 -0.0143937555
C 6 -0.0364901636
C 7 0.1008369402
C 8 -0.0116458905
C 9 0.1314140587
C 10 -0.0540064120
C 11 -0.0539161424
C 12 -0.0611663021
C 13 -0.0611651215
C 14 0.3424999816
C 15 0.0819961073
H 16 0.0632858234
H 17 0.0660257603
H 18 0.0623619461
H 19 0.0623631187
H 20 0.0617762954
H 21 0.0617763001
H 22 0.2921636592
H 23 0.0660980720
H 24 0.0660980720
H 25 0.0660980720
BOND ANGLES
22 1 9 HO O3 Car 120.001
9 1 22 Car O3 HO 120.001
15 2 14 C3 O3 C2 120.001
14 2 15 C2 O3 C3 120.001
2 15 23 O3 C3 HC 90.001
2 15 24 O3 C3 HC 179.974
2 15 25 O3 C3 HC 89.999
6 4 5 Car Car Car 120.001
4 5 8 Car Car Car 120.001
4 5 11 Car Car Car 120.886
10 4 5 Car Car Car 120.886
4 5 8 Car Car Car 120.001
4 5 11 Car Car Car 120.886
5 4 6 Car Car Car 120.001
4 6 7 Car Car Car 120.001
4 6 16 Car Car HC 120.001
10 4 6 Car Car Car 119.113
4 6 7 Car Car Car 120.001
4 6 16 Car Car HC 120.001
5 4 10 Car Car Car 120.886
4 10 12 Car Car Car 119.554
4 10 18 Car Car HC 120.230
6 4 10 Car Car Car 119.113
4 10 12 Car Car Car 119.554
4 10 18 Car Car HC 120.230
11 5 8 Car Car Car 119.113
5 8 9 Car Car Car 120.001
5 8 17 Car Car HC 120.001
8 5 11 Car Car Car 119.113
5 11 13 Car Car Car 119.554
5 11 19 Car Car HC 120.230
16 6 7 HC Car Car 119.998
6 7 9 Car Car Car 119.998
6 7 14 Car Car C2 120.001
7 6 16 Car Car HC 119.998
14 7 9 C2 Car Car 120.001
9 7 14 Car Car C2 120.001
17 8 9 HC Car Car 119.998
9 8 17 Car Car HC 119.998
18 10 12 HC Car Car 120.216
10 12 13 Car Car Car 119.560
10 12 20 Car Car HC 120.215
12 10 18 Car Car HC 120.216
19 11 13 HC Car Car 120.216
11 13 21 Car Car HC 120.215
13 11 19 Car Car HC 120.216
20 12 13 HC Car Car 120.225
12 13 21 Car Car HC 120.225
13 12 20 Car Car HC 120.225
24 15 23 HC C3 HC 90.000
25 15 23 HC C3 HC 179.974
23 15 24 HC C3 HC 90.000
25 15 24 HC C3 HC 90.000
23 15 25 HC C3 HC 179.974
24 15 25 HC C3 HC 90.000
TORSION ANGLES
22 1 9 7 179.974
22 1 9 8 0.026
15 2 14 3 0.026
15 2 14 7 179.974
14 2 15 23 0.026
14 2 15 24 179.974
14 2 15 25 179.974
6 4 5 8 0.026
6 4 5 11 179.974
10 4 5 8 179.974
10 4 5 11 0.026
5 4 6 7 0.026
5 4 6 16 179.974
10 4 6 7 179.974
10 4 6 16 0.026
5 4 10 12 0.026
5 4 10 18 179.974
6 4 10 12 179.974
6 4 10 18 0.026
4 5 8 9 0.026
4 5 8 17 179.974
11 5 8 9 179.974
11 5 8 17 0.026
4 5 11 13 0.026
4 5 11 19 179.974
8 5 11 13 179.974
8 5 11 19 0.026
4 6 7 9 0.026
4 6 7 14 179.974
16 6 7 9 179.974
16 6 7 14 0.026
6 7 9 1 179.974
6 7 9 8 0.026
14 7 9 1 0.026
14 7 9 8 179.974
6 7 14 2 0.026
6 7 14 3 179.974
9 7 14 2 179.974
9 7 14 3 0.026
5 8 9 1 179.974
5 8 9 7 0.026
17 8 9 1 0.026
17 8 9 7 179.974
4 10 12 13 0.026
4 10 12 20 179.974
18 10 12 13 179.974
18 10 12 20 0.026
5 11 13 12 0.026
5 11 13 21 179.974
19 11 13 12 179.974
19 11 13 21 0.026
10 12 13 11 0.026
10 12 13 21 179.974
20 12 13 11 179.974
20 12 13 21 0.026
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