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p-nitrobenzyl bromide |
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ID: B187209 CAS:100-11-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[N+](=O)(c1ccc(cc1)CBr)[O-] FORMULA: C7H6BrNO2
MASS: 216.0320
EXACT MASS: 214.9581904
INTERATOMIC DISTANCES
N 1 C 2 O 3 O 4 C 5 C 6
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N 1 0.0000
C 2 0.7504 0.0000
O 3 0.7500 1.2993 0.0000
O 4 0.7504 1.3000 1.2993 0.0000
C 5 1.2921 0.7417 1.9766 1.4967 0.0000
C 6 1.3000 0.7504 1.5008 1.9857 1.2921 0.0000
C 7 1.9787 1.2921 2.5914 2.2471 0.7504 1.4917
C 8 1.9842 1.3000 2.2471 2.6000 1.5008 0.7463
C 9 2.2471 1.4967 2.6995 2.7037 1.3000 1.2921
Br 10 3.4365 2.7037 3.7479 3.9699 2.6000 2.2471
C 11 2.9975 2.2471 3.4330 3.4365 1.9857 1.9787
C 7 C 8 C 9 Br 10 C 11
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C 7 0.0000
C 8 1.2993 0.0000
C 9 0.7504 0.7500 0.0000
Br 10 1.9857 1.5008 1.3000 0.0000
C 11 1.3000 1.2993 0.7504 0.7504 0.0000
ATOMIC CHARGES
N 1 0.0809136594
C 2 0.2900374826
O 3 -0.5760073424
O 4 0.0414810530
C 5 0.0749728982
C 6 0.0749728982
C 7 0.0028992252
C 8 0.0028992252
C 9 -0.0103499786
Br 10 -0.0756130587
C 11 0.0937939380
BOND ANGLES
9 7 5 Car Car Car 120.037
7 5 2 Car Car Car 119.982
5 7 9 Car Car Car 120.037
7 9 8 Car Car Car 119.982
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 1 179.974
7 5 2 6 0.026
8 6 2 1 179.974
8 6 2 5 0.026
9 7 5 2 0.026
9 8 6 2 0.026
11 9 8 6 179.974
7 9 8 6 0.026
10 11 9 8 0.026
10 11 9 7 179.974
5 7 9 8 0.026
5 7 9 11 179.974
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