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2-fluoro-3-isopropylphenol
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ID: Cs00258
CAS:1243280-44-5 Supplier:Clousem SMILES:c1(cccc(c1F)C(C)C)O FORMULA: C9H11FO
MASS: 154.1814
EXACT MASS: 154.0793932
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
F 7 2.6380 4.0296 4.5691 4.0296 2.6380 1.5231
C 8 4.0294 4.5689 4.0295 2.6379 1.5230 2.6379
C 9 5.2758 5.4912 4.5690 3.0460 2.6379 4.0295
O 10 1.5230 2.6379 4.0295 4.5690 4.0295 2.6379
C 11 4.5690 5.4913 5.2759 4.0296 2.6380 3.0460
F 7 C 8 C 9 O 10 C 11
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F 7 0.0000
C 8 3.0460 0.0000
C 9 4.5691 1.5230 0.0000
O 10 3.0460 5.2758 6.6386 0.0000
C 11 2.6379 1.5231 2.6380 5.4913 0.0000
ATOMIC CHARGES
C 1 0.2225640591
C 2 0.0443719551
C 3 0.0031063257
C 4 -0.0018519618
C 5 0.0081573631
C 6 0.1747679626
F 7 -0.2011296640
C 8 0.0246664508
C 9 0.0047610017
O 10 -0.2841744941
C 11 0.0047610017
BOND ANGLES
10 1 2 O3 Car Car 119.999
1 2 3 Car Car Car 120.001
8 5 6 C3 Car Car 120.000
5 6 1 Car Car Car 120.000
5 6 7 Car Car F 119.999
7 6 1 F Car Car 120.001
6 1 2 Car Car Car 120.001
6 1 10 Car Car O3 120.000
1 6 7 Car Car F 120.001
6 5 8 Car Car C3 120.000
5 8 9 Car C3 C3 120.000
5 8 11 Car C3 C3 120.001
11 8 9 C3 C3 C3 119.999
2 1 10 Car Car O3 119.999
9 8 11 C3 C3 C3 119.999
TORSION ANGLES
6 1 2 3 0.026
10 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 8 179.974
4 5 6 1 0.026
4 5 6 7 179.974
8 5 6 1 179.974
8 5 6 7 0.026
5 6 1 2 0.026
5 6 1 10 179.974
7 6 1 2 179.974
7 6 1 10 0.026
4 5 8 9 0.026
4 5 8 11 179.974
6 5 8 9 179.974
6 5 8 11 0.026
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