|
2,4-Dichloro-6-methylquinoline |
|
|
|
ID: API-28986 CAS:102878-18-2 Supplier:APIchem SMILES:Clc1c2c(nc(Cl)c1)ccc(c2)C ChemMol.com FORMULA: C10H7Cl2N
MASS: 212.0753
EXACT MASS: 210.9955546
INTERATOMIC DISTANCES
Cl 1 Cl 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 3.4641 0.0000
N 3 3.0000 1.7320 0.0000
C 4 1.7321 3.0000 1.7321 0.0000
C 5 2.6458 2.6458 1.0001 1.0000 0.0000
C 6 3.0490 4.6536 3.0694 1.8001 2.0693 0.0000
C 7 2.0073 4.0415 2.6903 1.0416 1.7761 1.0417
C 8 3.5080 3.4922 1.7603 1.7760 1.0416 1.8001
C 9 3.6691 4.4241 2.7088 2.0693 1.8001 1.0416
C 10 1.0000 2.6457 2.0000 1.0001 1.7321 2.7088
C 11 3.6626 5.6381 4.0694 2.7152 3.0693 1.0000
C 12 1.7320 1.7320 1.7320 1.7321 2.0000 3.5322
C 13 2.6457 1.0000 1.0000 2.0000 1.7321 3.6767
H 14 1.7865 4.3808 3.1812 1.4559 2.3300 1.4560
H 15 4.0532 3.5457 1.8710 2.3299 1.4558 2.3593
H 16 4.2751 4.9366 3.2062 2.6893 2.3593 1.4558
H 17 3.2481 5.5728 4.1121 2.5798 3.1265 1.1766
H 18 4.1197 6.2509 4.6893 3.3073 3.6892 1.6200
H 19 4.1289 5.7695 4.1204 2.9761 3.1359 1.1765
H 20 1.8396 1.8397 2.2900 2.2901 2.6200 4.0793
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0693 0.0000
C 9 1.8002 1.0416 0.0000
C 10 1.7603 2.6902 3.0694 0.0000
C 11 1.7702 2.7152 1.7702 3.5303 0.0000
C 12 2.6799 3.0415 3.6767 1.0000 4.4273 0.0000
C 13 3.0416 2.6799 3.5322 1.7320 4.6529 1.0000
H 14 0.6200 2.6893 2.3594 1.8711 1.8859 2.8621
H 15 2.6893 0.6200 1.4559 3.1811 3.2148 3.3912
H 16 2.3594 1.4558 0.6200 3.6893 1.8859 4.2806
H 17 1.5498 2.9762 2.1527 3.2664 0.6200 4.2194
H 18 2.3255 3.3072 2.3255 4.0798 0.6199 5.0023
H 19 2.1527 2.5797 1.5497 3.8761 0.6200 4.7082
H 20 3.1709 3.6615 4.2811 1.4157 4.9377 0.6200
C 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
C 13 0.0000
H 14 3.3913 0.0000
H 15 2.8620 3.3093 0.0000
H 16 4.0814 2.8788 1.6658 0.0000
H 17 4.5742 1.4684 3.5327 2.3929 0.0000
H 18 5.2626 2.3349 3.7809 2.3349 0.8768 0.0000
H 19 4.8108 2.3929 2.9930 1.4683 1.2400 0.8768
H 20 1.4158 3.2668 4.0041 4.8890 4.6815 5.4941
H 19 H 20
----------------------
H 19 0.0000
H 20 5.2550 0.0000
ATOMIC CHARGES
Cl 1 -0.0827684449
Cl 2 -0.0619569419
N 3 -0.2351729565
C 4 0.0190361288
C 5 0.0740570844
C 6 -0.0497179451
C 7 -0.0482438555
C 8 -0.0353931346
C 9 -0.0567947858
C 10 0.0529895274
C 11 -0.0396885932
C 12 -0.0058504093
C 13 0.1313028277
H 14 0.0627153511
H 15 0.0638976676
H 16 0.0620847166
H 17 0.0277535149
H 18 0.0277535149
H 19 0.0277535149
H 20 0.0662432185
BOND ANGLES
13 3 5 Car Nar Car 120.001
3 5 8 Nar Car Car 119.120
5 3 13 Car Nar Car 120.001
7 4 5 Car Car Car 120.886
4 5 8 Car Car Car 120.882
10 4 5 Car Car Car 119.998
4 5 8 Car Car Car 120.882
5 4 7 Car Car Car 120.886
4 7 14 Car Car HC 120.221
10 4 7 Car Car Car 119.116
4 7 14 Car Car HC 120.221
5 4 10 Car Car Car 119.998
4 10 12 Car Car Car 120.001
7 4 10 Car Car Car 119.116
4 10 12 Car Car Car 120.001
9 6 7 Car Car Car 119.560
6 7 14 Car Car HC 120.225
11 6 7 C3 Car Car 120.216
6 7 14 Car Car HC 120.225
7 6 9 Car Car Car 119.560
6 9 16 Car Car HC 120.225
11 6 9 C3 Car Car 120.224
6 9 16 Car Car HC 120.225
7 6 11 Car Car C3 120.216
6 11 17 Car C3 HC 89.999
6 11 18 Car C3 HC 179.974
6 11 19 Car C3 HC 89.989
9 6 11 Car Car C3 120.224
6 11 17 Car C3 HC 89.999
6 11 18 Car C3 HC 179.974
6 11 19 Car C3 HC 89.989
15 8 9 HC Car Car 120.221
8 9 16 Car Car HC 120.220
9 8 15 Car Car HC 120.221
18 11 17 HC C3 HC 90.008
19 11 17 HC C3 HC 179.974
17 11 18 HC C3 HC 90.008
19 11 18 HC C3 HC 90.005
17 11 19 HC C3 HC 179.974
18 11 19 HC C3 HC 90.005
20 12 13 HC Car Car 120.002
13 12 20 Car Car HC 120.002
TORSION ANGLES
13 3 5 4 0.026
13 3 5 8 179.974
5 3 13 2 179.974
5 3 13 12 0.026
7 4 5 3 179.974
7 4 5 8 0.026
10 4 5 3 0.026
10 4 5 8 179.974
5 4 7 6 0.026
5 4 7 14 179.974
10 4 7 6 179.974
10 4 7 14 0.026
5 4 10 1 179.974
5 4 10 12 0.026
7 4 10 1 0.026
7 4 10 12 179.974
3 5 8 9 179.974
3 5 8 15 0.026
4 5 8 9 0.026
4 5 8 15 179.974
9 6 7 4 0.026
9 6 7 14 179.974
11 6 7 4 179.974
11 6 7 14 0.026
7 6 9 8 0.026
7 6 9 16 179.974
11 6 9 8 179.974
11 6 9 16 0.026
7 6 11 17 0.026
7 6 11 18 179.974
7 6 11 19 179.974
9 6 11 17 179.974
9 6 11 18 0.026
9 6 11 19 0.026
5 8 9 6 0.026
5 8 9 16 179.974
15 8 9 6 179.974
15 8 9 16 0.026
1 10 12 13 179.974
1 10 12 20 0.026
4 10 12 13 0.026
4 10 12 20 179.974
10 12 13 2 179.974
10 12 13 3 0.026
20 12 13 2 0.026
20 12 13 3 179.974
|