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Methyl 4-hydroxy-3-iodobenzoate |
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ID: API-9419 CAS:15126-06-4 Supplier:APIchem SMILES:Ic1cc(ccc1O)C(=O)OC ChemMol.com FORMULA: C8H7IO3
MASS: 278.0439
EXACT MASS: 277.9439921
INTERATOMIC DISTANCES
I 1 O 2 O 3 O 4 C 5 C 6
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I 1 0.0000
O 2 4.3589 0.0000
O 3 2.0000 4.5826 0.0000
O 4 3.6055 1.7321 4.5826 0.0000
C 5 2.6457 1.7321 3.0000 1.7320 0.0000
C 6 1.7320 2.6458 2.6457 2.0000 1.0000 0.0000
C 7 3.0000 2.0000 2.6458 2.6458 1.0001 1.7321
C 8 1.7320 3.6056 1.0000 3.6055 2.0000 1.7320
C 9 1.0000 3.4641 1.7320 3.0000 1.7320 1.0000
C 10 2.6458 3.0000 1.7321 3.4641 1.7321 2.0000
C 11 3.4641 1.0001 4.0000 1.0000 1.0000 1.7320
C 12 5.1962 1.0000 5.5678 2.0000 2.6458 3.4641
H 13 1.8397 2.8292 3.1407 1.7732 1.4157 0.6200
H 14 3.6200 1.7732 3.1408 2.8292 1.4158 2.2901
H 15 3.1408 3.3533 1.8397 4.0130 2.2901 2.6200
H 16 5.5323 1.1766 5.6972 2.5559 2.9083 3.8121
H 17 5.7415 1.6200 6.1810 2.3716 3.2380 4.0131
H 18 4.9156 1.1766 5.5055 1.4956 2.5121 3.1995
H 19 2.6200 4.8212 0.6201 5.0104 3.3533 3.1408
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 2.0000 1.0000 0.0000
C 10 1.0000 1.0001 1.7321 0.0000
C 11 1.7321 3.0000 2.6457 2.6458 0.0000
C 12 3.0000 4.5826 4.3589 4.0000 1.7321 0.0000
H 13 2.2901 2.2900 1.4158 2.6200 1.8396 3.5192
H 14 0.6200 2.2901 2.6200 1.4158 1.8397 2.7431
H 15 1.4158 1.4158 2.2901 0.6200 3.1408 4.3433
H 16 3.0634 4.7390 4.6403 4.0478 2.1115 0.6200
H 17 3.6200 5.1927 4.9340 4.6200 2.2901 0.6200
H 18 3.0634 4.5067 4.1517 4.0478 1.5201 0.6200
H 19 2.8292 1.4158 2.2901 1.8397 4.3433 5.8193
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 3.2400 1.6200 0.0000
H 16 3.9475 2.6913 4.3108 0.0000
H 17 4.0130 3.3533 4.9591 0.8768 0.0000
H 18 3.1552 2.9282 4.4626 1.2400 0.8768 0.0000
H 19 3.6739 3.2380 1.7320 5.8870 6.4384 5.8173
H 19
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H 19 0.0000
ATOMIC CHARGES
I 1 -0.0400273447
O 2 -0.4644501644
O 3 -0.5057297522
O 4 -0.2449705593
C 5 0.0601895719
C 6 -0.0311055015
C 7 -0.0442583209
C 8 0.1299530256
C 9 0.0555048487
C 10 -0.0183695511
C 11 0.3389598714
C 12 0.0819945625
H 13 0.0637110651
H 14 0.0626776683
H 15 0.0654472867
H 16 0.0660980657
H 17 0.0660980657
H 18 0.0660980657
H 19 0.2921790967
BOND ANGLES
12 2 11 C3 O3 C2 119.998
11 2 12 C2 O3 C3 119.998
2 12 16 O3 C3 HC 90.000
2 12 17 O3 C3 HC 179.974
2 12 18 O3 C3 HC 90.000
19 3 8 HO O3 Car 119.997
3 8 9 O3 Car Car 120.001
3 8 10 O3 Car Car 119.998
8 3 19 Car O3 HO 119.997
7 5 6 Car Car Car 120.001
5 6 9 Car Car Car 120.001
5 6 13 Car Car HC 119.998
11 5 6 C2 Car Car 120.001
5 6 9 Car Car Car 120.001
5 6 13 Car Car HC 119.998
6 5 7 Car Car Car 120.001
5 7 10 Car Car Car 119.998
5 7 14 Car Car HC 120.000
11 5 7 C2 Car Car 119.998
5 7 10 Car Car Car 119.998
5 7 14 Car Car HC 120.000
6 5 11 Car Car C2 120.001
7 5 11 Car Car C2 119.998
13 6 9 HC Car Car 120.002
9 6 13 Car Car HC 120.002
14 7 10 HC Car Car 120.002
7 10 15 Car Car HC 120.002
10 7 14 Car Car HC 120.002
10 8 9 Car Car Car 120.001
9 8 10 Car Car Car 120.001
8 10 15 Car Car HC 120.000
17 12 16 HC C3 HC 90.000
18 12 16 HC C3 HC 179.974
16 12 17 HC C3 HC 90.000
18 12 17 HC C3 HC 90.000
16 12 18 HC C3 HC 179.974
17 12 18 HC C3 HC 90.000
TORSION ANGLES
12 2 11 4 0.026
12 2 11 5 179.974
11 2 12 16 179.974
11 2 12 17 180.000
11 2 12 18 0.026
19 3 8 9 179.974
19 3 8 10 0.026
7 5 6 9 0.026
7 5 6 13 179.974
11 5 6 9 179.974
11 5 6 13 0.026
6 5 7 10 0.026
6 5 7 14 179.974
11 5 7 10 179.974
11 5 7 14 0.026
6 5 11 2 179.974
6 5 11 4 0.026
7 5 11 2 0.026
7 5 11 4 179.974
5 6 9 1 179.974
5 6 9 8 0.026
13 6 9 1 0.026
13 6 9 8 179.974
5 7 10 8 0.026
5 7 10 15 179.974
14 7 10 8 179.974
14 7 10 15 0.026
3 8 9 1 0.026
3 8 9 6 179.974
10 8 9 1 179.974
10 8 9 6 0.026
3 8 10 7 179.974
3 8 10 15 0.026
9 8 10 7 0.026
9 8 10 15 179.974
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