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2-Fluoro-4-cyanobenzaldehyde |
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ID: API-28717 CAS:105942-10-7 Supplier:APIchem SMILES:Fc1c(ccc(c1)C#N)C=O ChemMol.com FORMULA: C8H4FNO
MASS: 149.1219
EXACT MASS: 149.0276920
INTERATOMIC DISTANCES
F 1 O 2 N 3 C 4 C 5 C 6
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F 1 0.0000
O 2 3.0000 0.0000
N 3 4.3589 5.5678 0.0000
C 4 1.7320 1.7321 4.0000 0.0000
C 5 1.0000 2.6458 3.6055 1.0000 0.0000
C 6 2.6458 2.0000 3.6056 1.0001 1.7321 0.0000
C 7 2.6457 3.6056 2.0000 2.0000 1.7320 1.7321
C 8 1.7320 3.4641 2.6457 1.7320 1.0000 2.0000
C 9 3.0000 3.0000 2.6458 1.7321 2.0000 1.0000
C 10 2.0000 1.0001 5.0000 1.0000 1.7320 1.7321
C 11 3.4641 4.5826 1.0000 3.0000 2.6457 2.6458
H 12 3.1408 1.7732 4.0601 1.4158 2.2901 0.6200
H 13 1.8397 4.0130 2.6008 2.2900 1.4158 2.6200
H 14 3.6200 3.3533 2.6009 2.2901 2.6200 1.4158
H 15 1.7732 1.4158 5.3371 1.4158 1.8397 2.2901
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.7321 0.0000
C 10 3.0000 2.6457 2.6458 0.0000
C 11 1.0000 1.7320 1.7321 4.0000 0.0000
H 12 2.2901 2.6200 1.4158 1.8397 3.1408 0.0000
H 13 1.4157 0.6200 2.2901 3.1407 1.8396 3.2400
H 14 1.4158 2.2901 0.6200 3.1408 1.8397 1.6200
H 15 3.3533 2.8292 3.1408 0.6200 4.3433 2.4522
H 13 H 14 H 15
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H 13 0.0000
H 14 2.8059 0.0000
H 15 3.2380 3.6739 0.0000
ATOMIC CHARGES
F 1 -0.2047268611
O 2 -0.2956055211
N 3 -0.1908680418
C 4 0.0494012600
C 5 0.1347806673
C 6 -0.0475587115
C 7 0.0545247650
C 8 -0.0083825612
C 9 -0.0435240766
C 10 0.1529473526
C 11 0.0992431980
H 12 0.0625655810
H 13 0.0659172033
H 14 0.0630543582
H 15 0.1082313879
BOND ANGLES
6 4 5 Car Car Car 120.001
4 5 8 Car Car Car 120.001
10 4 5 C2 Car Car 120.001
4 5 8 Car Car Car 120.001
5 4 6 Car Car Car 120.001
4 6 9 Car Car Car 119.998
4 6 12 Car Car HC 120.000
10 4 6 C2 Car Car 119.998
4 6 9 Car Car Car 119.998
4 6 12 Car Car HC 120.000
5 4 10 Car Car C2 120.001
4 10 15 Car C2 HC 120.002
6 4 10 Car Car C2 119.998
4 10 15 Car C2 HC 120.002
12 6 9 HC Car Car 120.002
6 9 14 Car Car HC 120.002
9 6 12 Car Car HC 120.002
9 7 8 Car Car Car 120.001
7 8 13 Car Car HC 119.998
11 7 8 C1 Car Car 120.001
7 8 13 Car Car HC 119.998
8 7 9 Car Car Car 120.001
7 9 14 Car Car HC 120.000
11 7 9 C1 Car Car 119.998
7 9 14 Car Car HC 120.000
8 7 11 Car Car C1 120.001
9 7 11 Car Car C1 119.998
TORSION ANGLES
6 4 5 1 179.974
6 4 5 8 0.026
10 4 5 1 0.026
10 4 5 8 179.974
5 4 6 9 0.026
5 4 6 12 179.974
10 4 6 9 179.974
10 4 6 12 0.026
5 4 10 2 179.974
5 4 10 15 0.026
6 4 10 2 0.026
6 4 10 15 179.974
1 5 8 7 179.974
1 5 8 13 0.026
4 5 8 7 0.026
4 5 8 13 179.974
4 6 9 7 0.026
4 6 9 14 179.974
12 6 9 7 179.974
12 6 9 14 0.026
9 7 8 5 0.026
9 7 8 13 179.974
11 7 8 5 179.974
11 7 8 13 0.026
8 7 9 6 0.026
8 7 9 14 179.974
11 7 9 6 179.974
11 7 9 14 0.026
8 7 11 3 180.000
9 7 11 3 180.000
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