|
1,1,3,3-Tetrachloroacetone |
|
|
|
ID: 6861 CAS:632-21-3 Supplier:SYNCHEM OHG SMILES:C(C(=O)C(Cl)Cl)(Cl)Cl FORMULA: C3H2Cl4O
MASS: 195.8594
EXACT MASS: 193.8859754
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 Cl 5 Cl 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8249 0.0000
C 3 1.4289 0.8250 0.0000
O 4 1.4289 0.8250 1.4290 0.0000
Cl 5 0.8250 1.4289 2.1827 1.6500 0.0000
Cl 6 0.8250 1.4289 1.6500 2.1827 1.4290 0.0000
Cl 7 1.6500 1.4290 0.8250 2.1828 2.4750 1.4289
Cl 8 2.1827 1.4290 0.8250 1.6501 2.8579 2.4750
Cl 7 Cl 8
----------------------
Cl 7 0.0000
Cl 8 1.4290 0.0000
ATOMIC CHARGES
C 1 0.2177010888
C 2 0.2107921726
C 3 0.2177010888
O 4 -0.2908187813
Cl 5 -0.0888438922
Cl 6 -0.0888438922
Cl 7 -0.0888438922
Cl 8 -0.0888438922
BOND ANGLES
6 1 5 Cl C3 Cl 119.999
2 1 5 C2 C3 Cl 119.999
4 2 3 O2 C2 C3 119.999
2 3 7 C2 C3 Cl 119.999
2 3 8 C2 C3 Cl 120.002
5 1 6 Cl C3 Cl 119.999
2 1 6 C2 C3 Cl 120.002
5 1 2 Cl C3 C2 119.999
1 2 3 C3 C2 C3 119.999
1 2 4 C3 C2 O2 120.002
6 1 2 Cl C3 C2 120.002
1 2 3 C3 C2 C3 119.999
1 2 4 C3 C2 O2 120.002
8 3 7 Cl C3 Cl 119.999
3 2 4 C3 C2 O2 119.999
7 3 8 Cl C3 Cl 119.999
TORSION ANGLES
1 2 3 7 0.026
1 2 3 8 179.974
4 2 3 7 179.974
4 2 3 8 0.026
5 1 2 3 179.974
5 1 2 4 0.026
6 1 2 3 0.026
6 1 2 4 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
|