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2,6-dichlorophenol |
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ID: B187212 CAS:87-65-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(Cl)cccc1Cl)O FORMULA: C6H4Cl2O
MASS: 163.0014
EXACT MASS: 161.9639201
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 Cl 5 Cl 6
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C 1 0.0000
C 2 0.7463 0.0000
C 3 0.7463 1.3000 0.0000
O 4 0.7500 1.2921 1.2921 0.0000
Cl 5 1.3000 0.7463 1.9842 1.5008 0.0000
Cl 6 1.2917 1.9776 0.7432 1.4895 2.5917 0.0000
C 7 1.4917 1.2993 1.2993 2.2417 1.9787 1.9795
C 8 1.2921 0.7500 1.5008 1.9766 1.2921 2.2441
C 9 1.2921 1.5008 0.7500 1.9766 2.2471 1.2951
C 7 C 8 C 9
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C 7 0.0000
C 8 0.7504 0.0000
C 9 0.7504 1.3000 0.0000
ATOMIC CHARGES
C 1 0.2165282709
C 2 0.0973436112
C 3 0.0973436112
O 4 -0.2847609115
Cl 5 -0.0788802912
Cl 6 -0.0788802912
C 7 0.0019386948
C 8 0.0146836529
C 9 0.0146836529
BOND ANGLES
8 7 9 Car Car Car 120.037
7 9 3 Car Car Car 119.982
9 7 8 Car Car Car 120.037
7 8 2 Car Car Car 119.982
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
8 2 1 3 0.026
8 2 1 4 179.974
6 3 1 2 179.974
6 3 1 4 0.026
9 3 1 2 0.026
9 3 1 4 179.974
8 7 9 3 0.026
7 8 2 1 0.026
7 8 2 5 179.974
7 9 3 1 0.026
7 9 3 6 179.974
9 7 8 2 0.026
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