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4,4'-(1-chloromethyl) bis-Benzonitrile |
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ID: B184422 CAS:112809-57-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N#Cc1ccc(C(c2ccc(C#N)cc2)Cl)cc1 FORMULA: C15H9ClN2
MASS: 252.6984
EXACT MASS: 252.0454260
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 5.8945 0.0000
C 3 5.8023 0.7458 0.0000
C 4 0.7411 5.2008 5.1500 0.0000
C 5 3.4078 3.4004 2.9675 2.9779 0.0000
C 6 2.6820 3.7087 3.3996 2.2347 0.7432 0.0000
C 7 3.9273 2.6789 2.2301 3.4038 0.7375 1.2792
C 8 2.5750 3.3982 3.2357 1.9685 1.2951 0.7500
C 9 2.2291 4.4513 4.1316 1.9673 1.2875 0.7426
C 10 3.8542 2.2321 1.9711 3.2353 1.2822 1.4766
C 11 4.6315 2.5769 1.9693 4.1319 1.2750 1.9539
C 12 5.1418 1.2956 0.7504 4.5174 2.2171 2.6671
C 13 1.2875 4.6356 4.5178 0.7447 2.2333 1.4900
Cl 14 3.7155 3.9279 3.4009 3.4081 0.7417 1.2859
C 15 4.5136 1.4915 1.2917 3.8584 1.9551 2.2171
C 16 1.9645 3.9300 3.8626 1.2875 1.9736 1.2935
C 17 5.1944 1.9741 1.2942 4.6375 1.9539 2.5626
C 18 1.4859 4.8646 4.6346 1.2864 1.9669 1.2875
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4850 0.0000
C 9 1.9588 1.2900 0.0000
C 10 0.7417 1.2793 2.2192 0.0000
C 11 0.7396 2.2246 2.5625 1.2859 0.0000
C 12 1.4797 2.5668 3.3929 1.2876 1.2813 0.0000
C 13 2.6752 1.2875 1.2879 2.5667 3.3974 3.8543
Cl 14 1.2843 1.9726 1.4864 1.9621 1.4766 2.6671
C 15 1.2792 1.9566 2.9598 0.7406 1.4792 0.7432
C 16 2.2296 0.7447 1.4875 1.9628 2.9692 3.2368
C 17 1.2834 2.6747 3.2273 1.4885 0.7406 0.7417
C 18 2.5667 1.4859 0.7432 2.6683 3.2275 3.9203
C 13 Cl 14 C 15 C 16 C 17 C 18
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C 13 0.0000
Cl 14 2.6815 0.0000
C 15 3.2315 2.5635 0.0000
C 16 0.7411 2.5794 2.5709 0.0000
C 17 3.9256 2.2171 1.2859 3.4040 0.0000
C 18 0.7417 2.2296 3.3929 1.2843 3.8501 0.0000
ATOMIC CHARGES
N 1 -0.1908306601
N 2 -0.1908306601
C 3 0.1004129532
C 4 0.1004129532
C 5 0.1242426786
C 6 -0.0033167068
C 7 -0.0033167068
C 8 -0.0020755086
C 9 -0.0020755086
C 10 -0.0020755086
C 11 -0.0020755086
C 12 0.0684291803
C 13 0.0684291803
Cl 14 -0.1053359329
C 15 0.0100014389
C 16 0.0100014389
C 17 0.0100014389
C 18 0.0100014389
BOND ANGLES
6 8 16 Car Car Car 119.863
8 16 13 Car Car Car 120.116
12 15 10 Car Car Car 120.392
15 10 7 Car Car Car 119.306
16 8 6 Car Car Car 119.863
8 6 9 Car Car Car 119.589
10 15 12 Car Car Car 120.392
15 12 17 Car Car Car 119.977
TORSION ANGLES
2 3 12 17 179.974
2 3 12 15 0.026
7 5 6 9 179.974
7 5 6 8 0.026
14 5 6 9 0.026
14 5 6 8 179.974
5 6 9 18 179.974
8 6 9 18 0.026
10 7 5 6 0.026
10 7 5 14 179.974
11 7 5 6 179.974
11 7 5 14 0.026
6 8 16 13 0.026
6 9 18 13 0.026
15 10 7 5 179.974
15 10 7 11 0.026
17 11 7 5 179.974
17 11 7 10 0.026
3 12 17 11 179.974
15 12 17 11 0.026
16 13 4 1 179.974
18 13 4 1 0.026
12 15 10 7 0.026
8 16 13 4 179.974
8 16 13 18 0.026
12 17 11 7 0.026
9 18 13 4 179.974
9 18 13 16 0.026
16 8 6 5 179.974
16 8 6 9 0.026
10 15 12 3 179.974
10 15 12 17 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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