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3-Fluoro-4-methoxyacetophenone |
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ID: B184456 CAS:455-91-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cc(c(cc1)OC)F)C(=O)C FORMULA: C9H9FO2
MASS: 168.1650
EXACT MASS: 168.0586577
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.2859 0.0000
C 3 0.7417 0.7396 0.0000
C 4 0.7483 1.9673 1.2885 0.0000
C 5 1.4900 0.7463 1.2875 2.2383 0.0000
C 6 0.7375 1.4875 1.2822 1.2875 1.2956 0.0000
O 7 1.2875 2.2255 1.4859 0.7375 2.6820 1.9604
C 8 1.2875 1.2921 1.4859 1.9727 0.7500 0.7483
F 9 1.9686 0.7458 1.2894 2.5778 1.2885 2.2333
O 10 2.2296 1.2875 1.9628 2.9779 0.7396 1.9736
C 11 1.2885 2.5743 1.9648 0.7417 2.6875 1.4859
C 12 2.6832 1.9711 2.5750 3.4156 1.2875 2.2404
O 7 C 8 F 9 O 10 C 11 C 12
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O 7 0.0000
C 8 2.5750 0.0000
F 9 2.6785 1.9727 0.0000
O 10 3.4038 1.2931 1.4838 0.0000
C 11 1.2822 2.2342 3.2416 3.4113 0.0000
C 12 3.9354 1.4921 2.2321 0.7483 3.7263 0.0000
ATOMIC CHARGES
C 1 0.0371483021
C 2 0.1739032229
C 3 0.0356151609
C 4 0.1735618352
C 5 0.1659606716
C 6 0.0061007711
O 7 -0.2913251538
C 8 0.0393250749
F 9 -0.2009685213
O 10 -0.4691588799
C 11 0.0772605290
C 12 0.2525769873
BOND ANGLES
2 5 8 Car Car Car 119.430
5 8 6 Car Car Car 119.703
8 5 2 Car Car Car 119.430
5 2 3 Car Car Car 120.105
TORSION ANGLES
9 2 3 1 179.974
5 2 3 1 0.026
2 3 1 4 179.974
2 3 1 6 0.026
7 4 1 3 0.026
7 4 1 6 179.974
11 4 1 3 179.974
11 4 1 6 0.026
10 5 8 6 179.974
2 5 8 6 0.026
8 6 1 3 0.026
8 6 1 4 179.974
5 8 6 1 0.026
12 10 5 8 0.026
12 10 5 2 179.974
8 5 2 3 0.026
8 5 2 9 179.974
10 5 2 3 179.974
10 5 2 9 0.026
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