|
4-chloroimidazole |
|
|
|
ID: API-9359 CAS:15965-31-8 Supplier:APIchem SMILES:Clc1[nH]cnc1 ChemMol.com FORMULA: C3H3ClN2
MASS: 102.5223
EXACT MASS: 101.9984758
INTERATOMIC DISTANCES
Cl 1 N 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
N 2 1.7820 0.0000
N 3 2.5876 1.6180 0.0000
C 4 1.0001 1.0000 1.6180 0.0000
C 5 1.7821 1.6180 1.0000 0.9999 0.0000
C 6 2.5876 1.0000 0.9999 1.6180 1.6180 0.0000
H 7 1.9763 0.6200 2.2159 1.4537 2.2159 1.4537
H 8 1.9763 2.2159 1.4537 1.4537 0.6200 2.2159
H 9 3.1610 1.4537 1.4537 2.2160 2.2160 0.6200
H 7 H 8 H 9
---------------------------------
H 7 0.0000
H 8 2.7973 0.0000
H 9 1.7289 2.7973 0.0000
ATOMIC CHARGES
Cl 1 -0.0624242797
N 2 -0.3356718110
N 3 -0.2427377483
C 4 0.1260497028
C 5 0.0641094863
C 6 0.0943839320
H 7 0.1675951428
H 8 0.0860160270
H 9 0.1026795481
BOND ANGLES
6 2 4 Car Nar Car 107.997
2 4 5 Nar Car Car 108.001
7 2 4 HC Nar Car 126.001
2 4 5 Nar Car Car 108.001
4 2 6 Car Nar Car 107.997
2 6 9 Nar Car HC 125.999
7 2 6 HC Nar Car 126.001
2 6 9 Nar Car HC 125.999
4 2 7 Car Nar HC 126.001
6 2 7 Car Nar HC 126.001
6 3 5 Car Nar Car 108.000
3 5 8 Nar Car HC 125.997
5 3 6 Car Nar Car 108.000
3 6 9 Nar Car HC 126.000
TORSION ANGLES
6 2 4 1 179.974
6 2 4 5 0.026
7 2 4 1 0.026
7 2 4 5 179.974
4 2 6 3 0.026
4 2 6 9 179.974
7 2 6 3 179.974
7 2 6 9 0.026
6 3 5 4 0.026
6 3 5 8 179.974
5 3 6 2 0.026
5 3 6 9 179.974
1 4 5 3 179.974
1 4 5 8 0.026
2 4 5 3 0.026
2 4 5 8 179.974
|