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(S)-1-(4-Fluorophenyl)ethanol |
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ID: API-29039 CAS:101219-73-2 Supplier:APIchem SMILES:O[C@H](c1ccc(cc1)F)C ChemMol.com FORMULA: C8H9FO
MASS: 140.1549
EXACT MASS: 140.0637431
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 0.8249 0.0000
C 3 1.4289 0.8250 0.0000
C 4 2.1827 1.4290 0.8250 0.0000
C 5 2.8578 2.1828 1.4289 0.8250 0.0000
C 6 2.9745 2.4750 1.6500 1.4289 0.8249 0.0000
C 7 2.4750 2.1828 1.4290 1.6499 1.4287 0.8249
C 8 1.6500 1.4290 0.8250 1.4289 1.6499 1.4289
F 9 3.7806 3.3001 2.4750 2.1827 1.4289 0.8250
C 10 1.4289 0.8250 1.4290 1.6501 2.4751 2.9746
C 7 C 8 F 9 C 10
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C 7 0.0000
C 8 0.8250 0.0000
F 9 1.4289 2.1828 0.0000
C 10 2.8579 2.1828 3.7807 0.0000
ATOMIC CHARGES
O 1 -0.2182981815
C 2 0.1743350428
C 3 0.0078344712
C 4 0.0004655733
C 5 0.0293925204
C 6 0.1401258351
C 7 0.0293925204
C 8 0.0004655733
F 9 -0.2041720915
C 10 0.0404587365
BOND ANGLES
3 2 1 Car C3 O3 119.999
10 2 1 C3 C3 O3 120.002
1 2 3 O3 C3 Car 119.999
2 3 4 C3 Car Car 120.008
10 2 3 C3 C3 Car 119.999
2 3 4 C3 Car Car 120.008
9 6 7 F Car Car 120.005
6 7 8 Car Car Car 120.005
7 6 9 Car Car F 120.005
1 2 10 O3 C3 C3 120.002
3 2 10 Car C3 C3 119.999
TORSION ANGLES
1 2 3 4 179.974
1 2 3 8 0.026
10 2 3 4 0.026
10 2 3 8 179.974
2 3 4 5 179.974
8 3 4 5 0.026
3 4 5 6 0.026
4 5 6 7 0.026
4 5 6 9 179.974
5 6 7 8 0.026
9 6 7 8 179.974
6 7 8 3 0.026
7 8 3 2 179.974
7 8 3 4 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
COMMENTS
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