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2-Bromo-6-chloro-benzoic acid |
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ID: B187171 CAS:93224-85-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1ccc(c(c1Cl)C(=O)O)Br FORMULA: C7H4BrClO2
MASS: 235.4625
EXACT MASS: 233.9083190
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7440 0.0000
C 3 1.2872 0.7433 0.0000
C 4 1.4875 1.2896 0.7450 0.0000
C 5 1.2855 1.4882 1.2903 0.7472 0.0000
C 6 0.7407 1.2868 1.4863 1.2890 0.7419 0.0000
Cl 7 1.2830 1.9639 2.2280 1.9668 1.2840 0.7417
Br 8 2.2267 1.9647 1.2857 0.7392 1.2888 1.9649
C 9 1.9601 2.2275 1.9666 1.2881 0.7393 1.2825
O 10 2.5668 2.6767 2.2295 1.4845 1.2813 1.9591
O 11 2.2255 2.6794 2.5765 1.9694 1.2862 1.4849
Cl 7 Br 8 C 9 O 10 O 11
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Cl 7 0.0000
Br 8 2.5728 0.0000
C 9 1.4807 1.4904 0.0000
O 10 2.2208 1.2929 0.7401 0.0000
O 11 1.2841 2.2342 0.7438 1.2832 0.0000
ATOMIC CHARGES
C 1 0.0116375502
C 2 0.0013760822
C 3 0.0069599839
C 4 0.0417529133
C 5 0.0964986822
C 6 0.0645049951
Cl 7 -0.0820137424
Br 8 -0.0487580918
C 9 0.3890505552
O 10 -0.2405044640
O 11 -0.2405044640
BOND ANGLES
8 4 5 Br Car Car 120.232
4 5 6 Car Car Car 119.908
4 5 9 Car Car Cac 120.123
9 5 6 Cac Car Car 119.969
5 6 1 Car Car Car 120.246
5 6 7 Car Car Cl 119.879
7 6 1 Cl Car Car 119.875
6 1 2 Car Car Car 120.161
6 5 9 Car Car Cac 119.969
5 9 10 Car Cac O.co2 120.017
5 9 11 Car Cac O.co2 120.276
1 6 7 Car Car Cl 119.875
5 4 8 Car Car Br 120.232
11 9 10 O.co2 Cac O.co2 119.707
10 9 11 O.co2 Cac O.co2 119.707
TORSION ANGLES
3 4 5 6 0.026
3 4 5 9 179.974
8 4 5 6 179.974
8 4 5 9 0.026
1 2 3 4 0.026
4 5 6 1 0.026
4 5 6 7 179.974
9 5 6 1 179.974
9 5 6 7 0.026
5 6 1 2 0.026
7 6 1 2 179.974
4 5 9 10 0.026
4 5 9 11 179.974
6 5 9 10 179.974
6 5 9 11 0.026
6 1 2 3 0.026
2 3 4 5 0.026
2 3 4 8 179.974
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