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4-Fluoro-3-hydroxybenzaldehyde |
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ID: API-28950 CAS:103438-85-3 Supplier:APIchem SMILES:Fc1c(O)cc(cc1)C=O ChemMol.com FORMULA: C7H5FO2
MASS: 140.1118
EXACT MASS: 140.0273576
INTERATOMIC DISTANCES
F 1 O 2 O 3 C 4 C 5 C 6
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F 1 0.0000
O 2 2.0000 0.0000
O 3 4.5826 4.3589 0.0000
C 4 3.0000 2.6458 1.7320 0.0000
C 5 2.6457 1.7321 2.6457 1.0000 0.0000
C 6 1.7320 1.0001 3.4641 1.7320 1.0000 0.0000
C 7 2.6457 3.0000 2.0000 1.0000 1.7320 2.0000
C 8 1.0000 1.7321 3.6055 2.0000 1.7320 1.0000
C 9 1.7320 2.6458 3.0000 1.7320 2.0000 1.7320
C 10 4.0000 3.4641 1.0000 1.0000 1.7320 2.6457
H 11 3.1408 1.8397 2.8292 1.4158 0.6201 1.4158
H 12 3.1408 3.6201 1.7733 1.4158 2.2901 2.6200
H 13 1.8397 3.1409 3.3533 2.2901 2.6200 2.2901
H 14 4.3433 3.5191 1.4158 1.4158 1.8397 2.8292
H 15 2.6200 0.6200 4.4726 2.8292 1.8397 1.4158
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 1.7320 3.0000 2.6457 0.0000
H 11 2.2901 2.2901 2.6200 1.8397 0.0000
H 12 0.6201 2.2901 1.4158 1.8397 2.8060 0.0000
H 13 1.4158 1.4158 0.6201 3.1408 3.2401 1.6200
H 14 2.2901 3.3533 3.1408 0.6201 1.7320 2.4523
H 15 3.3533 2.2901 3.1408 3.5192 1.7320 3.9666
H 13 H 14 H 15
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H 13 0.0000
H 14 3.6740 0.0000
H 15 3.6740 3.4641 0.0000
ATOMIC CHARGES
F 1 -0.2016622577
O 2 -0.5038720519
O 3 -0.2956984080
C 4 0.0178015650
C 5 -0.0071117183
C 6 0.1525356343
C 7 -0.0485950670
C 8 0.1645881273
C 9 -0.0221615965
C 10 0.1503148052
H 11 0.0661763698
H 12 0.0625296759
H 13 0.0647504136
H 14 0.1081394192
H 15 0.2922650890
BOND ANGLES
15 2 6 HO O3 Car 120.000
2 6 8 O3 Car Car 120.001
6 2 15 Car O3 HO 120.000
7 4 5 Car Car Car 119.999
4 5 6 Car Car Car 120.001
4 5 11 Car Car HC 120.002
10 4 5 C2 Car Car 120.001
4 5 6 Car Car Car 120.001
4 5 11 Car Car HC 120.002
5 4 7 Car Car Car 119.999
4 7 9 Car Car Car 120.001
4 7 12 Car Car HC 120.002
10 4 7 C2 Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 12 Car Car HC 120.002
5 4 10 Car Car C2 120.001
4 10 14 Car C2 HC 119.997
7 4 10 Car Car C2 120.001
4 10 14 Car C2 HC 119.997
11 5 6 HC Car Car 119.997
5 6 8 Car Car Car 120.001
6 5 11 Car Car HC 119.997
12 7 9 HC Car Car 119.997
7 9 13 Car Car HC 119.997
9 7 12 Car Car HC 119.997
TORSION ANGLES
15 2 6 5 0.026
15 2 6 8 179.974
7 4 5 6 0.026
7 4 5 11 179.974
10 4 5 6 179.974
10 4 5 11 0.026
5 4 7 9 0.026
5 4 7 12 179.974
10 4 7 9 179.974
10 4 7 12 0.026
5 4 10 3 179.974
5 4 10 14 0.026
7 4 10 3 0.026
7 4 10 14 179.974
4 5 6 2 179.974
4 5 6 8 0.026
11 5 6 2 0.026
11 5 6 8 179.974
2 6 8 1 0.026
2 6 8 9 179.974
5 6 8 1 179.974
5 6 8 9 0.026
4 7 9 8 0.026
4 7 9 13 179.974
12 7 9 8 179.974
12 7 9 13 0.026
1 8 9 7 179.974
1 8 9 13 0.026
6 8 9 7 0.026
6 8 9 13 179.974
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