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2-CHLORO-4-NITROPHENOL
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ID: BP-10437
CAS:619-08-9 Supplier:BroadPharm SMILES:[N+](=O)(c1cc(c(cc1)O)Cl)[O-] FORMULA: C6H4ClNO3
MASS: 173.5539
EXACT MASS: 172.9879707
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 O 6
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N 1 0.0000
C 2 1.4531 0.0000
C 3 2.4892 1.4205 0.0000
C 4 3.7976 2.4689 1.4272 0.0000
O 5 1.4268 2.4964 2.8815 4.3087 0.0000
O 6 1.4355 2.5016 3.7975 4.9705 2.4767 0.0000
C 7 4.3087 2.8556 2.4716 1.4268 5.1749 5.1780
C 8 2.4975 1.4353 2.4767 2.8626 3.8017 2.8815
C 9 3.7980 2.4701 2.8504 2.4725 4.9664 4.3081
Cl 10 4.9720 3.7831 2.4829 1.4388 5.1784 6.2559
O 11 5.7476 4.2945 3.7848 2.4788 6.5794 6.5858
C 7 C 8 C 9 Cl 10 O 11
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C 7 0.0000
C 8 2.4814 0.0000
C 9 1.4322 1.4266 0.0000
Cl 10 2.4808 4.3014 3.7886 0.0000
O 11 1.4390 3.7982 2.4930 2.8590 0.0000
ATOMIC CHARGES
N 1 0.0809459782
C 2 0.2911126482
C 3 0.0898640628
C 4 0.1025912634
O 5 -0.5760070525
O 6 0.0414814178
C 7 0.2065465124
C 8 0.0786063195
C 9 0.0492195939
Cl 10 -0.0786996861
O 11 -0.2856610575
BOND ANGLES
7 4 3 Car Car Car 119.998
4 3 2 Car Car Car 120.223
3 4 7 Car Car Car 119.998
4 7 9 Car Car Car 119.723
TORSION ANGLES
3 2 1 5 0.026
3 2 1 6 179.974
8 2 1 5 179.974
8 2 1 6 0.026
4 3 2 1 179.974
4 3 2 8 0.026
10 4 3 2 179.974
7 4 3 2 0.026
11 7 9 8 179.974
4 7 9 8 0.026
9 8 2 1 179.974
9 8 2 3 0.026
7 9 8 2 0.026
3 4 7 9 0.026
3 4 7 11 179.974
10 4 7 9 179.974
10 4 7 11 0.026
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