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o-chlorobenzoic acid |
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ID: B187208 CAS:118-91-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(=O)O)c(Cl)cccc1 FORMULA: C7H5ClO2
MASS: 156.5664
EXACT MASS: 155.9978071
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 O 5 Cl 6
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C 1 0.0000
C 2 0.7504 0.0000
C 3 0.7500 1.2993 0.0000
O 4 1.2993 0.7500 1.9845 0.0000
O 5 1.3000 0.7504 1.5008 1.2993 0.0000
Cl 6 1.2993 1.5000 0.7504 2.2500 1.2993 0.0000
C 7 0.7504 1.3000 1.2993 1.5008 1.9857 1.9849
C 8 1.2993 1.9849 0.7504 2.5986 2.2512 1.3000
C 9 1.3000 1.9857 1.5008 2.2512 2.6000 2.2512
C 10 1.5008 2.2512 1.3000 2.7052 2.7060 1.9857
C 7 C 8 C 9 C 10
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C 7 0.0000
C 8 1.5000 0.0000
C 9 0.7504 1.2993 0.0000
C 10 1.2993 0.7504 0.7500 0.0000
ATOMIC CHARGES
C 1 0.0903087394
C 2 0.3885712106
C 3 0.0640208004
O 4 -0.2405220550
O 5 -0.2405220550
Cl 6 -0.0820298203
C 7 0.0074316011
C 8 0.0116060176
C 9 0.0002647048
C 10 0.0008708562
BOND ANGLES
8 10 9 Car Car Car 119.982
10 9 7 Car Car Car 119.982
9 10 8 Car Car Car 119.982
10 8 3 Car Car Car 120.037
TORSION ANGLES
4 2 1 3 179.974
4 2 1 7 0.026
5 2 1 3 0.026
5 2 1 7 179.974
6 3 1 2 0.026
6 3 1 7 179.974
8 3 1 2 179.974
8 3 1 7 0.026
9 7 1 2 179.974
9 7 1 3 0.026
10 8 3 1 0.026
10 8 3 6 179.974
10 9 7 1 0.026
8 10 9 7 0.026
9 10 8 3 0.026
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