|
2,3'-Dichloroacetophenone |
|
|
|
ID: API-9334 CAS:21886-56-6 Supplier:APIchem SMILES:Clc1cc(ccc1)C(=O)CCl ChemMol.com FORMULA: C8H6Cl2O
MASS: 189.0386
EXACT MASS: 187.9795702
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 5.1962 0.0000
O 3 3.6055 2.0000 0.0000
C 4 2.6457 2.6458 1.7320 0.0000
C 5 1.7320 3.4641 2.0000 1.0000 0.0000
C 6 3.0000 3.0000 2.6458 1.0001 1.7321 0.0000
C 7 3.4641 1.7321 1.0000 1.0000 1.7320 1.7321
C 8 1.0000 4.3589 3.0000 1.7320 1.0000 2.0000
C 9 2.6458 4.0000 3.4641 1.7321 2.0000 1.0000
C 10 1.7320 4.5826 3.6055 2.0000 1.7320 1.7321
C 11 4.3589 1.0000 1.7321 1.7321 2.6458 2.0000
H 12 1.8397 3.5192 1.7732 1.4157 0.6200 2.2901
H 13 3.6200 2.7431 2.8292 1.4158 2.2901 0.6200
H 14 3.1408 4.3433 4.0130 2.2901 2.6200 1.4158
H 15 1.8396 5.1927 4.2100 2.6200 2.2901 2.2901
H 16 4.0507 1.5967 2.0295 1.4156 2.4059 1.4332
H 17 4.8282 1.0812 2.3452 2.1830 3.1513 2.1944
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.6457 0.0000
C 9 2.6458 1.7321 0.0000
C 10 3.0000 1.0000 1.0001 0.0000
C 11 1.0001 3.4641 3.0000 3.6056 0.0000
H 12 1.8396 1.4158 2.6200 2.2900 2.8292 0.0000
H 13 1.8397 2.6200 1.4158 2.2901 1.7732 2.8059
H 14 3.1408 2.2901 0.6200 1.4158 3.3533 3.2400
H 15 3.6200 1.4158 1.4158 0.6200 4.2101 2.8059
H 16 1.0813 3.1022 2.4267 3.1102 0.6200 2.7169
H 17 1.5969 3.8918 3.1671 3.8982 0.6200 3.3947
H 13 H 14 H 15 H 16 H 17
-------------------------------------------------------
H 13 0.0000
H 14 1.6200 0.0000
H 15 2.8059 1.6200 0.0000
H 16 1.1541 2.7467 3.6980 0.0000
H 17 1.7992 3.4185 4.4782 0.7971 0.0000
ATOMIC CHARGES
Cl 1 -0.0835214787
Cl 2 -0.1169905617
O 3 -0.2907970568
C 4 0.0199699547
C 5 -0.0328641237
C 6 -0.0511399171
C 7 0.1776594649
C 8 0.0416389359
C 9 -0.0597190799
C 10 -0.0433494665
C 11 0.0854738777
H 12 0.0639017925
H 13 0.0624512568
H 14 0.0618203544
H 15 0.0632070966
H 16 0.0511294754
H 17 0.0511294754
BOND ANGLES
6 4 5 Car Car Car 120.001
4 5 8 Car Car Car 120.001
4 5 12 Car Car HC 119.998
7 4 5 C2 Car Car 120.001
4 5 8 Car Car Car 120.001
4 5 12 Car Car HC 119.998
5 4 6 Car Car Car 120.001
4 6 9 Car Car Car 119.998
4 6 13 Car Car HC 120.000
7 4 6 C2 Car Car 119.998
4 6 9 Car Car Car 119.998
4 6 13 Car Car HC 120.000
5 4 7 Car Car C2 120.001
4 7 11 Car C2 C3 119.998
6 4 7 Car Car C2 119.998
4 7 11 Car C2 C3 119.998
12 5 8 HC Car Car 120.002
5 8 10 Car Car Car 120.001
8 5 12 Car Car HC 120.002
13 6 9 HC Car Car 120.002
6 9 10 Car Car Car 119.998
6 9 14 Car Car HC 120.002
9 6 13 Car Car HC 120.002
14 9 10 HC Car Car 120.000
9 10 15 Car Car HC 119.998
10 9 14 Car Car HC 120.000
17 11 16 HC C3 HC 80.007
16 11 17 HC C3 HC 80.007
TORSION ANGLES
6 4 5 8 0.026
6 4 5 12 179.974
7 4 5 8 179.974
7 4 5 12 0.026
5 4 6 9 0.026
5 4 6 13 179.974
7 4 6 9 179.974
7 4 6 13 0.026
5 4 7 3 0.026
5 4 7 11 179.974
6 4 7 3 179.974
6 4 7 11 0.026
4 5 8 1 179.974
4 5 8 10 0.026
12 5 8 1 0.026
12 5 8 10 179.974
4 6 9 10 0.026
4 6 9 14 179.974
13 6 9 10 179.974
13 6 9 14 0.026
3 7 11 2 0.026
3 7 11 16 179.974
3 7 11 17 179.974
4 7 11 2 179.974
4 7 11 16 0.026
4 7 11 17 0.026
1 8 10 9 179.974
1 8 10 15 0.026
5 8 10 9 0.026
5 8 10 15 179.974
6 9 10 8 0.026
6 9 10 15 179.974
14 9 10 8 179.974
14 9 10 15 0.026
|