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3-Bromo-4-chlorobenzonitrile |
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ID: API-9395 CAS:948549-53-9 Supplier:APIchem SMILES:c1cc(cc(c1Cl)Br)C#N ChemMol.com FORMULA: C7H3BrClN
MASS: 216.4624
EXACT MASS: 214.9137388
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8256 0.0000
C 4 1.6520 1.4313 0.8271 0.0000
C 5 1.4272 1.6525 1.4340 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4326 0.8240 0.0000
C 7 2.1851 1.4294 0.8250 1.4308 2.1885 2.4780
N 8 2.4776 1.6502 1.4289 2.1848 2.8629 2.9769
Br 9 2.1808 2.4776 2.1880 1.4339 0.8251 1.4283
Cl 10 1.4266 2.1839 2.4780 2.1868 1.4277 0.8250
C 7 N 8 Br 9 Cl 10
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C 7 0.0000
N 8 0.8250 0.0000
Br 9 2.8647 3.6020 0.0000
Cl 10 3.3030 3.7826 1.6486 0.0000
ATOMIC CHARGES
C 1 0.0125804406
C 2 0.0111732231
C 3 0.0689910555
C 4 0.0178171682
C 5 0.0457809409
C 6 0.0638898614
C 7 0.1004296846
N 8 -0.1908304626
Br 9 -0.0481013385
Cl 10 -0.0817305731
BOND ANGLES
9 5 6 Br Car Car 120.020
5 6 1 Car Car Car 120.132
5 6 10 Car Car Cl 119.940
10 6 1 Cl Car Car 119.928
6 1 2 Car Car Car 120.185
4 3 7 Car Car C1 120.001
3 7 8 Car C1 N1 119.997
7 3 4 C1 Car Car 120.001
3 4 5 Car Car Car 119.787
6 5 9 Car Car Br 120.020
1 6 10 Car Car Cl 119.928
TORSION ANGLES
1 2 3 7 179.974
1 2 3 4 0.026
9 5 6 1 179.974
9 5 6 10 0.026
4 5 6 1 0.026
4 5 6 10 179.974
5 6 1 2 0.026
10 6 1 2 179.974
6 1 2 3 0.026
2 3 7 8 0.026
4 3 7 8 179.974
2 3 4 5 0.026
7 3 4 5 179.974
3 4 5 6 0.026
3 4 5 9 179.974
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