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3-Chloro-2-nitrotoluene |
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ID: B204083 CAS:5367-26-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[N+](=O)(c1c(Cl)cccc1C)[O-] FORMULA: C7H6ClNO2
MASS: 171.5810
EXACT MASS: 171.0087061
INTERATOMIC DISTANCES
N 1 C 2 O 3 O 4 C 5 C 6
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N 1 0.0000
C 2 1.2543 0.0000
O 3 1.2471 2.1667 0.0000
O 4 1.2500 2.1676 2.1634 0.0000
C 5 2.1625 1.2435 3.3014 2.4978 0.0000
C 6 2.1676 1.2500 2.5014 3.3088 2.1613 0.0000
Cl 7 2.4978 2.1613 3.7449 2.1625 1.2500 3.3047
C 8 3.7521 2.4978 4.5060 4.5087 2.1676 2.1625
C 9 3.3096 2.1625 4.3292 3.7521 1.2543 2.4978
C 10 3.3055 2.1613 3.7449 4.3288 2.5000 1.2435
C 11 2.5000 2.1676 2.1634 3.7500 3.3055 1.2543
Cl 7 C 8 C 9 C 10 C 11
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Cl 7 0.0000
C 8 3.3088 0.0000
C 9 2.1676 1.2500 0.0000
C 10 3.7500 1.2543 2.1676 0.0000
C 11 4.3288 3.3096 3.7521 2.1625 0.0000
ATOMIC CHARGES
N 1 0.0814668976
C 2 0.2962004629
O 3 -0.5759934205
O 4 0.0414985292
C 5 0.1264501399
C 6 0.0483461299
Cl 7 -0.0758502645
C 8 0.0009471634
C 9 0.0175787299
C 10 0.0018587615
C 11 0.0374968708
BOND ANGLES
8 9 5 Car Car Car 119.887
9 5 2 Car Car Car 119.940
5 9 8 Car Car Car 119.887
9 8 10 Car Car Car 119.887
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
6 2 1 3 0.026
6 2 1 4 179.974
7 5 2 1 0.026
7 5 2 6 179.974
9 5 2 1 179.974
9 5 2 6 0.026
10 6 2 1 179.974
10 6 2 5 0.026
11 6 2 1 0.026
11 6 2 5 179.974
9 8 10 6 0.026
8 9 5 2 0.026
8 9 5 7 179.974
8 10 6 2 0.026
8 10 6 11 179.974
5 9 8 10 0.026
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