|
2,5-dichloropyrimidine |
|
|
|
ID: B187249 CAS:22536-67-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ncc(cn1)Cl)Cl FORMULA: C4H2Cl2N2
MASS: 148.9781
EXACT MASS: 147.9595034
INTERATOMIC DISTANCES
C 1 N 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
N 2 0.7447 0.0000
N 3 0.7483 1.2958 0.0000
C 4 1.4959 1.3035 1.2931 0.0000
C 5 1.2978 1.5008 0.7500 0.7432 0.0000
C 6 1.2972 0.7542 1.4993 0.7555 1.3000 0.0000
Cl 7 0.7500 1.2935 1.2956 2.2458 1.9819 1.9831
Cl 8 2.2458 1.9872 1.9804 0.7500 1.2951 1.2998
Cl 7 Cl 8
----------------------
Cl 7 0.0000
Cl 8 2.9958 0.0000
ATOMIC CHARGES
C 1 0.2239833741
N 2 -0.2143007237
N 3 -0.2143007237
C 4 0.0959832403
C 5 0.1143235568
C 6 0.1143235568
Cl 7 -0.0410201064
Cl 8 -0.0789921743
BOND ANGLES
6 4 5 Car Car Car 120.307
4 5 3 Car Car Nar 119.981
5 4 6 Car Car Car 120.307
4 6 2 Car Car Nar 119.391
TORSION ANGLES
6 2 1 3 0.026
6 2 1 7 179.974
5 3 1 2 0.026
5 3 1 7 179.974
8 4 5 3 179.974
6 4 5 3 0.026
4 5 3 1 0.026
4 6 2 1 0.026
5 4 6 2 0.026
8 4 6 2 179.974
|