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1-Bromo-3-fluoro-4-iodobenzene |
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ID: API-28714 CAS:105931-73-5 Supplier:APIchem SMILES:c1(ccc(c(c1)F)I)Br ChemMol.com FORMULA: C6H3BrFI
MASS: 300.8949
EXACT MASS: 299.8446883
INTERATOMIC DISTANCES
C 1 C 2 C 3 Br 4 C 5 C 6
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C 1 0.0000
C 2 1.3993 0.0000
C 3 1.3999 2.4240 0.0000
Br 4 1.4000 2.4241 2.4253 0.0000
C 5 2.4240 1.3999 2.7985 3.7032 0.0000
C 6 2.4253 2.8000 1.4000 3.7047 2.4241 0.0000
C 7 2.8000 2.4253 2.4241 4.2001 1.4000 1.3993
F 8 3.7047 4.2001 2.4254 4.8507 3.7033 1.4000
I 9 4.2001 3.7047 3.7033 5.6001 2.4254 2.4241
C 7 F 8 I 9
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C 7 0.0000
F 8 2.4241 0.0000
I 9 1.4000 2.7985 0.0000
ATOMIC CHARGES
C 1 0.0368283059
C 2 0.0072749532
C 3 0.0367650267
Br 4 -0.0489253680
C 5 0.0085395654
C 6 0.1459075711
C 7 0.0575048352
F 8 -0.2037078998
I 9 -0.0401869898
BOND ANGLES
3 1 2 Car Car Car 119.982
1 2 5 Car Car Car 119.982
4 1 2 Br Car Car 119.980
1 2 5 Car Car Car 119.982
2 1 3 Car Car Car 119.982
1 3 6 Car Car Car 120.037
4 1 3 Br Car Car 120.037
1 3 6 Car Car Car 120.037
2 1 4 Car Car Br 119.980
3 1 4 Car Car Br 120.037
8 6 7 F Car Car 119.980
6 7 9 Car Car I 119.980
7 6 8 Car Car F 119.980
TORSION ANGLES
3 1 2 5 0.026
4 1 2 5 179.974
2 1 3 6 0.026
4 1 3 6 179.974
1 2 5 7 0.026
1 3 6 7 0.026
1 3 6 8 179.974
2 5 7 6 0.026
2 5 7 9 179.974
3 6 7 5 0.026
3 6 7 9 179.974
8 6 7 5 179.974
8 6 7 9 0.026
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