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2-Fluoro-5-bromoanisole |
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ID: API-28933 CAS:103291-07-2 Supplier:APIchem SMILES:COc1c(ccc(c1)Br)F ChemMol.com FORMULA: C7H6BrFO
MASS: 205.0243
EXACT MASS: 203.9586050
INTERATOMIC DISTANCES
C 1 O 2 C 3 C 4 C 5 C 6
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C 1 0.0000
O 2 1.4001 0.0000
C 3 2.4249 1.4000 0.0000
C 4 2.8000 2.4249 1.4000 0.0000
C 5 4.2000 3.7040 2.4249 1.4000 0.0000
C 6 5.0478 4.2000 2.8000 2.4249 1.4001 0.0000
C 7 4.8498 3.7040 2.4249 2.8000 2.4249 1.4000
C 8 3.7040 2.4248 1.4000 2.4249 2.8000 2.4249
Br 9 6.1025 4.8497 3.7040 4.2000 3.7041 2.4249
F 10 2.4249 2.8000 2.4249 1.4000 2.4248 3.7040
C 7 C 8 Br 9 F 10
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C 7 0.0000
C 8 1.4001 0.0000
Br 9 1.4000 2.4249 0.0000
F 10 4.2000 3.7040 5.6000 0.0000
ATOMIC CHARGES
C 1 0.2525772894
O 2 -0.4691426551
C 3 0.1664506044
C 4 0.1738445026
C 5 0.0332811889
C 6 0.0092056321
C 7 0.0377275290
C 8 0.0459201015
Br 9 -0.0488948811
F 10 -0.2009693117
BOND ANGLES
8 3 4 Car Car Car 120.001
3 4 5 Car Car Car 120.001
3 4 10 Car Car F 120.001
10 4 5 F Car Car 119.999
4 5 6 Car Car Car 120.001
9 7 8 Br Car Car 120.001
4 3 8 Car Car Car 120.001
8 7 9 Car Car Br 120.001
5 4 10 Car Car F 119.999
TORSION ANGLES
1 2 3 4 0.026
1 2 3 8 179.974
2 3 4 5 179.974
2 3 4 10 0.026
8 3 4 5 0.026
8 3 4 10 179.974
3 4 5 6 0.026
10 4 5 6 179.974
4 5 6 7 0.026
5 6 7 8 0.026
5 6 7 9 179.974
6 7 8 3 0.026
9 7 8 3 179.974
2 3 8 7 179.974
4 3 8 7 0.026
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