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3-Iodo-4-methoxy-benzoic acid methyl ester |
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ID: API-9451 CAS:35387-93-0 Supplier:APIchem SMILES:Ic1c(OC)ccc(c1)C(=O)OC ChemMol.com FORMULA: C9H9IO3
MASS: 292.0704
EXACT MASS: 291.9596421
INTERATOMIC DISTANCES
I 1 O 2 O 3 O 4 C 5 C 6
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I 1 0.0000
O 2 2.0000 0.0000
O 3 4.3589 4.5826 0.0000
O 4 3.6055 4.5826 1.7321 0.0000
C 5 2.6457 3.0000 1.7321 1.7320 0.0000
C 6 1.7320 1.0000 3.6056 3.6055 2.0000 0.0000
C 7 1.7320 2.6457 2.6458 2.0000 1.0000 1.7320
C 8 3.0000 2.6458 2.0000 2.6458 1.0001 1.7321
C 9 1.0000 1.7320 3.4641 3.0000 1.7320 1.0000
C 10 2.6458 1.7321 3.0000 3.4641 1.7321 1.0001
C 11 3.4641 4.0000 1.0001 1.0000 1.0000 3.0000
C 12 3.0000 1.0001 5.0000 5.2915 3.6056 1.7321
C 13 5.1962 5.5678 1.0000 2.0000 2.6458 4.5826
H 14 1.8397 3.1407 2.8292 1.7732 1.4157 2.2900
H 15 3.6200 3.1408 1.7732 2.8292 1.4158 2.2901
H 16 3.1408 1.8397 3.3533 4.0130 2.2901 1.4158
H 17 3.0634 1.1766 5.5456 5.7166 4.0750 2.1114
H 18 3.6200 1.6200 5.3371 5.7745 4.0601 2.2901
H 19 3.0634 1.1767 4.4739 4.9081 3.1880 1.5201
H 20 5.5323 5.6972 1.1766 2.5559 2.9083 4.7390
H 21 5.7415 6.1810 1.6200 2.3716 3.2380 5.1927
H 22 4.9156 5.5055 1.1766 1.4956 2.5121 4.5067
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 2.6457 2.6458 0.0000
C 12 3.4641 3.0000 2.6458 2.0000 4.5826 0.0000
C 13 3.4641 3.0000 4.3589 4.0000 1.7321 6.0000
H 14 0.6200 2.2901 1.4158 2.6200 1.8396 4.0130
H 15 2.2901 0.6200 2.6200 1.4158 1.8397 3.3533
H 16 2.6200 1.4158 2.2901 0.6200 3.1408 1.7732
H 17 3.8121 3.5505 2.9083 2.5558 5.0675 0.6200
H 18 4.0130 3.3533 3.2380 2.3716 5.0104 0.6200
H 19 3.1995 2.4825 2.5121 1.4956 4.1339 0.6200
H 20 3.8121 3.0634 4.6403 4.0478 2.1115 6.0319
H 21 4.0131 3.6200 4.9340 4.6200 2.2901 6.6200
H 22 3.1995 3.0634 4.1517 4.0478 1.5201 6.0319
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.5192 0.0000
H 15 2.7431 2.8059 0.0000
H 16 4.3433 3.2400 1.6200 0.0000
H 17 6.5442 4.3170 3.9390 2.3825 0.0000
H 18 6.3328 4.5801 3.6200 2.0000 0.8768 0.0000
H 19 5.4719 3.7870 2.7824 1.1752 1.2399 0.8768
H 20 0.6200 3.9475 2.6913 4.3108 6.6027 6.3105
H 21 0.6200 4.0130 3.3533 4.9591 7.1636 6.9508
H 22 0.6200 3.1552 2.9282 4.4626 6.5442 6.4152
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 5.4719 0.0000
H 21 6.0910 0.8768 0.0000
H 22 5.5417 1.2400 0.8768 0.0000
ATOMIC CHARGES
I 1 -0.0400206303
O 2 -0.4940734186
O 3 -0.4644501644
O 4 -0.2449705593
C 5 0.0601897237
C 6 0.1331844160
C 7 -0.0310989514
C 8 -0.0442519166
C 9 0.0557293891
C 10 -0.0181444416
C 11 0.3389598720
C 12 0.0788340130
C 13 0.0819945625
H 14 0.0637111412
H 15 0.0626777423
H 16 0.0654537342
H 17 0.0659937636
H 18 0.0659937636
H 19 0.0659937636
H 20 0.0660980657
H 21 0.0660980657
H 22 0.0660980657
BOND ANGLES
12 2 6 C3 O3 Car 119.998
2 6 9 O3 Car Car 120.001
2 6 10 O3 Car Car 119.998
6 2 12 Car O3 C3 119.998
2 12 17 O3 C3 HC 89.996
2 12 18 O3 C3 HC 179.974
2 12 19 O3 C3 HC 90.004
13 3 11 C3 O3 C2 119.998
11 3 13 C2 O3 C3 119.998
3 13 20 O3 C3 HC 90.000
3 13 21 O3 C3 HC 179.974
3 13 22 O3 C3 HC 90.000
8 5 7 Car Car Car 120.001
5 7 9 Car Car Car 120.001
5 7 14 Car Car HC 119.998
11 5 7 C2 Car Car 120.001
5 7 9 Car Car Car 120.001
5 7 14 Car Car HC 119.998
7 5 8 Car Car Car 120.001
5 8 10 Car Car Car 119.998
5 8 15 Car Car HC 120.000
11 5 8 C2 Car Car 119.998
5 8 10 Car Car Car 119.998
5 8 15 Car Car HC 120.000
7 5 11 Car Car C2 120.001
8 5 11 Car Car C2 119.998
10 6 9 Car Car Car 120.001
9 6 10 Car Car Car 120.001
6 10 16 Car Car HC 120.000
14 7 9 HC Car Car 120.002
9 7 14 Car Car HC 120.002
15 8 10 HC Car Car 120.002
8 10 16 Car Car HC 120.002
10 8 15 Car Car HC 120.002
18 12 17 HC C3 HC 90.000
19 12 17 HC C3 HC 179.974
17 12 18 HC C3 HC 90.000
19 12 18 HC C3 HC 90.000
17 12 19 HC C3 HC 179.974
18 12 19 HC C3 HC 90.000
21 13 20 HC C3 HC 90.000
22 13 20 HC C3 HC 179.974
20 13 21 HC C3 HC 90.000
22 13 21 HC C3 HC 90.000
20 13 22 HC C3 HC 179.974
21 13 22 HC C3 HC 90.000
TORSION ANGLES
12 2 6 9 179.974
12 2 6 10 0.026
6 2 12 17 179.974
6 2 12 18 179.974
6 2 12 19 0.026
13 3 11 4 0.026
13 3 11 5 179.974
11 3 13 20 179.974
11 3 13 21 180.000
11 3 13 22 0.026
8 5 7 9 0.026
8 5 7 14 179.974
11 5 7 9 179.974
11 5 7 14 0.026
7 5 8 10 0.026
7 5 8 15 179.974
11 5 8 10 179.974
11 5 8 15 0.026
7 5 11 3 179.974
7 5 11 4 0.026
8 5 11 3 0.026
8 5 11 4 179.974
2 6 9 1 0.026
2 6 9 7 179.974
10 6 9 1 179.974
10 6 9 7 0.026
2 6 10 8 179.974
2 6 10 16 0.026
9 6 10 8 0.026
9 6 10 16 179.974
5 7 9 1 179.974
5 7 9 6 0.026
14 7 9 1 0.026
14 7 9 6 179.974
5 8 10 6 0.026
5 8 10 16 179.974
15 8 10 6 179.974
15 8 10 16 0.026
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