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3-Chloro-2,4-difluorobenzaldehyde |
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ID: API-9466 CAS:127675-46-1 Supplier:APIchem SMILES:Clc1c(F)c(ccc1F)C=O ChemMol.com FORMULA: C7H3ClF2O
MASS: 176.5479
EXACT MASS: 175.9840488
INTERATOMIC DISTANCES
Cl 1 F 2 F 3 O 4 C 5 C 6
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Cl 1 0.0000
F 2 2.0000 0.0000
F 3 2.0000 3.4641 0.0000
O 4 4.3589 3.0000 4.5826 0.0000
C 5 2.6457 1.7320 3.0000 1.7321 0.0000
C 6 1.7320 1.0000 2.6457 2.6458 1.0000 0.0000
C 7 3.0000 2.6458 2.6458 2.0000 1.0001 1.7321
C 8 1.0000 1.7320 1.7320 3.4641 1.7320 1.0000
C 9 2.6458 3.0000 1.7321 3.0000 1.7321 2.0000
C 10 1.7320 2.6457 1.0000 3.6056 2.0000 1.7320
C 11 3.4641 2.0000 4.0000 1.0001 1.0000 1.7320
H 12 3.6200 3.1408 3.1408 1.7732 1.4158 2.2901
H 13 3.1408 3.6200 1.8397 3.3533 2.2901 2.6200
H 14 3.5191 1.7732 4.3433 1.4158 1.4158 1.8397
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7321 0.0000
C 10 1.7321 1.0000 1.0001 0.0000
C 11 1.7321 2.6457 2.6458 3.0000 0.0000
H 12 0.6200 2.6200 1.4158 2.2901 1.8397 0.0000
H 13 1.4158 2.2901 0.6200 1.4158 3.1408 1.6200
H 14 2.2901 2.8292 3.1408 3.3533 0.6200 2.4522
H 13 H 14
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H 13 0.0000
H 14 3.6739 0.0000
ATOMIC CHARGES
Cl 1 -0.0775646784
F 2 -0.2031406515
F 3 -0.2038650132
O 4 -0.2956048898
C 5 0.0509584223
C 6 0.1545660336
C 7 -0.0459702886
C 8 0.1118077979
C 9 -0.0241629793
C 10 0.1444544662
C 11 0.1529955753
H 12 0.0626157754
H 13 0.0646784215
H 14 0.1082320086
BOND ANGLES
7 5 6 Car Car Car 120.001
5 6 8 Car Car Car 120.001
11 5 6 C2 Car Car 120.001
5 6 8 Car Car Car 120.001
6 5 7 Car Car Car 120.001
5 7 9 Car Car Car 119.998
5 7 12 Car Car HC 120.000
11 5 7 C2 Car Car 119.998
5 7 9 Car Car Car 119.998
5 7 12 Car Car HC 120.000
6 5 11 Car Car C2 120.001
5 11 14 Car C2 HC 120.002
7 5 11 Car Car C2 119.998
5 11 14 Car C2 HC 120.002
12 7 9 HC Car Car 120.002
7 9 10 Car Car Car 119.998
7 9 13 Car Car HC 120.002
9 7 12 Car Car HC 120.002
13 9 10 HC Car Car 120.000
10 9 13 Car Car HC 120.000
TORSION ANGLES
7 5 6 2 179.974
7 5 6 8 0.026
11 5 6 2 0.026
11 5 6 8 179.974
6 5 7 9 0.026
6 5 7 12 179.974
11 5 7 9 179.974
11 5 7 12 0.026
6 5 11 4 179.974
6 5 11 14 0.026
7 5 11 4 0.026
7 5 11 14 179.974
2 6 8 1 0.026
2 6 8 10 179.974
5 6 8 1 179.974
5 6 8 10 0.026
5 7 9 10 0.026
5 7 9 13 179.974
12 7 9 10 179.974
12 7 9 13 0.026
1 8 10 3 0.026
1 8 10 9 179.974
6 8 10 3 179.974
6 8 10 9 0.026
7 9 10 3 179.974
7 9 10 8 0.026
13 9 10 3 0.026
13 9 10 8 179.974
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