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Methyl 2,4-difluorobenzoate |
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ID: API-28664 CAS:106614-28-2 Supplier:APIchem SMILES:Fc1c(ccc(F)c1)C(=O)OC ChemMol.com FORMULA: C8H6F2O2
MASS: 172.1288
EXACT MASS: 172.0335859
INTERATOMIC DISTANCES
F 1 F 2 O 3 O 4 C 5 C 6
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F 1 0.0000
F 2 3.4641 0.0000
O 3 3.0000 4.5826 0.0000
O 4 1.7320 4.5826 1.7321 0.0000
C 5 1.7320 3.0000 1.7321 1.7320 0.0000
C 6 1.0000 2.6457 2.6458 2.0000 1.0000 0.0000
C 7 2.6458 2.6458 2.0000 2.6458 1.0001 1.7321
C 8 1.7320 1.7320 3.4641 3.0000 1.7320 1.0000
C 9 3.0000 1.7321 3.0000 3.4641 1.7321 2.0000
C 10 2.6457 1.0000 3.6056 3.6055 2.0000 1.7320
C 11 2.0000 4.0000 1.0001 1.0000 1.0000 1.7320
C 12 3.6056 5.5678 1.0000 2.0000 2.6458 3.4641
H 13 3.1408 3.1408 1.7732 2.8292 1.4158 2.2901
H 14 1.8397 1.8396 4.0130 3.3533 2.2900 1.4158
H 15 3.6200 1.8397 3.3533 4.0130 2.2901 2.6200
H 16 4.0751 5.6972 1.1766 2.5559 2.9083 3.8121
H 17 4.0601 6.1810 1.6200 2.3716 3.2380 4.0131
H 18 3.1879 5.5055 1.1766 1.4956 2.5121 3.1995
C 7 C 8 C 9 C 10 C 11 C 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
C 12 3.0000 4.3589 4.0000 4.5826 1.7321 0.0000
H 13 0.6200 2.6200 1.4158 2.2901 1.8397 2.7431
H 14 2.6200 0.6200 2.2901 1.4157 3.1407 4.8708
H 15 1.4158 2.2901 0.6200 1.4158 3.1408 4.3433
H 16 3.0634 4.6403 4.0478 4.7390 2.1115 0.6200
H 17 3.6200 4.9340 4.6200 5.1927 2.2901 0.6200
H 18 3.0634 4.1517 4.0478 4.5067 1.5201 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.6200 2.8059 0.0000
H 16 2.6913 5.1887 4.3108 0.0000
H 17 3.3533 5.4271 4.9591 0.8768 0.0000
H 18 2.9282 4.6147 4.4626 1.2400 0.8768 0.0000
ATOMIC CHARGES
F 1 -0.2045410934
F 2 -0.2053953348
O 3 -0.4643876654
O 4 -0.2448696007
C 5 0.0942233260
C 6 0.1400568140
C 7 -0.0422623967
C 8 0.0096137393
C 9 -0.0254977229
C 10 0.1261628786
C 11 0.3417247874
C 12 0.0819957234
H 13 0.0627389046
H 14 0.0675097621
H 15 0.0646336674
H 16 0.0660980704
H 17 0.0660980704
H 18 0.0660980704
BOND ANGLES
12 3 11 C3 O3 C2 119.998
11 3 12 C2 O3 C3 119.998
3 12 16 O3 C3 HC 90.000
3 12 17 O3 C3 HC 179.974
3 12 18 O3 C3 HC 90.000
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 13 Car Car HC 120.000
11 5 7 C2 Car Car 119.998
5 7 9 Car Car Car 119.998
5 7 13 Car Car HC 120.000
6 5 11 Car Car C2 120.001
7 5 11 Car Car C2 119.998
13 7 9 HC Car Car 120.002
7 9 10 Car Car Car 119.998
7 9 15 Car Car HC 120.002
9 7 13 Car Car HC 120.002
14 8 10 HC Car Car 119.998
10 8 14 Car Car HC 119.998
15 9 10 HC Car Car 120.000
10 9 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 3 11 4 0.026
12 3 11 5 179.974
11 3 12 16 179.974
11 3 12 17 180.000
11 3 12 18 0.026
7 5 6 1 179.974
7 5 6 8 0.026
11 5 6 1 0.026
11 5 6 8 179.974
6 5 7 9 0.026
6 5 7 13 179.974
11 5 7 9 179.974
11 5 7 13 0.026
6 5 11 3 179.974
6 5 11 4 0.026
7 5 11 3 0.026
7 5 11 4 179.974
1 6 8 10 179.974
1 6 8 14 0.026
5 6 8 10 0.026
5 6 8 14 179.974
5 7 9 10 0.026
5 7 9 15 179.974
13 7 9 10 179.974
13 7 9 15 0.026
6 8 10 2 179.974
6 8 10 9 0.026
14 8 10 2 0.026
14 8 10 9 179.974
7 9 10 2 179.974
7 9 10 8 0.026
15 9 10 2 0.026
15 9 10 8 179.974
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