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4-Fluoro-3-methylanisole |
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ID: API-45543 CAS:2338-54-7 Supplier:APIchem SMILES:Fc1c(cc(OC)cc1)C ChemMol.com FORMULA: C8H9FO
MASS: 140.1549
EXACT MASS: 140.0637431
INTERATOMIC DISTANCES
F 1 O 2 C 3 C 4 C 5 C 6
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F 1 0.0000
O 2 4.0000 0.0000
C 3 1.7320 2.6458 0.0000
C 4 2.6458 1.7320 1.0001 0.0000
C 5 3.0000 1.0000 1.7321 1.0000 0.0000
C 6 1.0000 3.0000 1.0000 1.7321 2.0000 0.0000
C 7 2.6457 1.7321 2.0000 1.7321 1.0001 1.7320
C 8 1.7320 2.6458 1.7320 2.0000 1.7321 1.0000
C 9 2.0000 3.4641 1.0000 1.7321 2.6458 1.7320
C 10 4.5826 1.0000 3.4641 2.6457 1.7320 3.6056
H 11 3.1408 1.8397 1.4158 0.6200 1.4158 2.2901
H 12 3.1407 1.8397 2.6200 2.2901 1.4158 2.2901
H 13 1.8397 3.1408 2.2900 2.6200 2.2901 1.4158
H 14 2.5558 3.1995 1.1766 1.5201 2.5121 2.1114
H 15 2.3715 4.0131 1.6200 2.2901 3.2380 2.2901
H 16 1.4955 3.8121 1.1766 2.1115 2.9083 1.5200
H 17 4.1339 1.1766 3.1995 2.5121 1.5200 3.1879
H 18 5.0104 1.6200 4.0131 3.2380 2.2901 4.0601
H 19 5.0675 1.1766 3.8121 2.9083 2.1114 4.0751
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.0000 2.6457 0.0000
C 10 2.0000 3.0000 4.3589 0.0000
H 11 2.2901 2.6200 1.8397 2.8292 0.0000
H 12 0.6200 1.4158 3.6200 1.7733 2.8059 0.0000
H 13 1.4157 0.6200 3.1407 3.3533 3.2400 1.6199
H 14 3.0634 2.9083 0.6200 4.1517 1.4245 3.6727
H 15 3.6200 3.2380 0.6200 4.9340 2.2901 4.2400
H 16 3.0634 2.5121 0.6200 4.6403 2.3470 3.6727
H 17 1.4956 2.4825 4.1517 0.6200 2.8250 1.1752
H 18 2.3716 3.3533 4.9340 0.6200 3.4458 2.0000
H 19 2.5559 3.5505 4.6403 0.6200 2.9660 2.3826
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.4624 0.0000
H 15 3.7058 0.8768 0.0000
H 16 2.9170 1.2400 0.8768 0.0000
H 17 2.7823 4.0302 4.7520 4.3589 0.0000
H 18 3.6200 4.7520 5.5189 5.1843 0.8768 0.0000
H 19 3.9391 4.3589 5.1843 4.9833 1.2400 0.8768
H 19
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H 19 0.0000
ATOMIC CHARGES
F 1 -0.2052098715
O 2 -0.4951001919
C 3 -0.0118162336
C 4 -0.0143255253
C 5 0.1205173036
C 6 0.1265137067
C 7 -0.0172283075
C 8 -0.0227378356
C 9 -0.0368757074
C 10 0.0787863379
H 11 0.0657520367
H 12 0.0654872044
H 13 0.0647334141
H 14 0.0278414053
H 15 0.0278414053
H 16 0.0278414053
H 17 0.0659931513
H 18 0.0659931513
H 19 0.0659931513
BOND ANGLES
10 2 5 C3 O3 Car 120.001
2 5 7 O3 Car Car 120.001
5 2 10 Car O3 C3 120.001
2 10 17 O3 C3 HC 90.000
2 10 18 O3 C3 HC 179.974
2 10 19 O3 C3 HC 90.000
6 3 4 Car Car Car 120.001
3 4 5 Car Car Car 119.998
3 4 11 Car Car HC 120.000
9 3 4 C3 Car Car 119.998
3 4 5 Car Car Car 119.998
3 4 11 Car Car HC 120.000
4 3 6 Car Car Car 120.001
3 6 8 Car Car Car 120.001
9 3 6 C3 Car Car 120.001
3 6 8 Car Car Car 120.001
4 3 9 Car Car C3 119.998
3 9 14 Car C3 HC 90.000
3 9 15 Car C3 HC 179.974
3 9 16 Car C3 HC 90.000
6 3 9 Car Car C3 120.001
3 9 14 Car C3 HC 90.000
3 9 15 Car C3 HC 179.974
3 9 16 Car C3 HC 90.000
11 4 5 HC Car Car 120.002
4 5 7 Car Car Car 119.998
5 4 11 Car Car HC 120.002
12 7 8 HC Car Car 120.001
7 8 13 Car Car HC 119.998
8 7 12 Car Car HC 120.001
15 9 14 HC C3 HC 90.000
16 9 14 HC C3 HC 179.974
14 9 15 HC C3 HC 90.000
16 9 15 HC C3 HC 90.000
14 9 16 HC C3 HC 179.974
15 9 16 HC C3 HC 90.000
18 10 17 HC C3 HC 90.000
19 10 17 HC C3 HC 179.974
17 10 18 HC C3 HC 90.000
19 10 18 HC C3 HC 90.000
17 10 19 HC C3 HC 179.974
18 10 19 HC C3 HC 90.000
TORSION ANGLES
10 2 5 4 179.974
10 2 5 7 0.026
5 2 10 17 0.026
5 2 10 18 180.000
5 2 10 19 179.974
6 3 4 5 0.026
6 3 4 11 179.974
9 3 4 5 179.974
9 3 4 11 0.026
4 3 6 1 179.974
4 3 6 8 0.026
9 3 6 1 0.026
9 3 6 8 179.974
4 3 9 14 0.026
4 3 9 15 180.000
4 3 9 16 179.974
6 3 9 14 179.974
6 3 9 15 180.000
6 3 9 16 0.026
3 4 5 2 179.974
3 4 5 7 0.026
11 4 5 2 0.026
11 4 5 7 179.974
2 5 7 8 179.974
2 5 7 12 0.026
4 5 7 8 0.026
4 5 7 12 179.974
1 6 8 7 179.974
1 6 8 13 0.026
3 6 8 7 0.026
3 6 8 13 179.974
5 7 8 6 0.026
5 7 8 13 179.974
12 7 8 6 179.974
12 7 8 13 0.026
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