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4-Bromobutyryl chloride |
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ID: API-42831 CAS:927-58-2 Supplier:APIchem SMILES:BrCCCC(=O)Cl ChemMol.com FORMULA: C4H6BrClO
MASS: 185.4468
EXACT MASS: 183.9290545
INTERATOMIC DISTANCES
Br 1 Cl 2 O 3 C 4 C 5 C 6
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Br 1 0.0000
Cl 2 4.3589 0.0000
O 3 3.6055 1.7320 0.0000
C 4 1.7320 2.6458 2.0000 0.0000
C 5 2.6458 1.7320 1.7320 1.0001 0.0000
C 6 1.0000 3.4641 3.0000 1.0000 1.7321 0.0000
C 7 3.4641 1.0000 1.0000 1.7321 1.0000 2.6458
H 8 2.1828 2.4060 1.4333 0.6199 1.0812 1.5967
H 9 1.4155 3.1512 2.1944 0.6199 1.5968 1.0812
H 10 2.4059 2.1829 2.3452 1.0813 0.6201 1.4156
H 11 3.1512 1.4156 2.0296 1.5968 0.6200 2.1829
H 12 1.0813 3.8917 3.5889 1.5967 2.1829 0.6200
H 13 1.5967 3.1022 2.9562 1.0813 1.4157 0.6200
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 1.4156 0.0000
H 9 2.1829 0.7970 0.0000
H 10 1.5968 1.4515 1.6888 0.0000
H 11 1.0813 1.6889 2.2064 0.7971 0.0000
H 12 3.1512 2.2063 1.6888 1.7320 2.5291 0.0000
H 13 2.4060 1.6888 1.4515 0.9350 1.7321 0.7970
H 13
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H 13 0.0000
ATOMIC CHARGES
Br 1 -0.0917462171
Cl 2 -0.0434107684
O 3 -0.2795319830
C 4 -0.0355559916
C 5 0.0219026019
C 6 0.0037657196
C 7 0.2218058872
H 8 0.0277530560
H 9 0.0277530560
H 10 0.0354286313
H 11 0.0354286313
H 12 0.0382036884
H 13 0.0382036884
BOND ANGLES
6 4 5 C3 C3 C3 120.001
4 5 7 C3 C3 C2 120.001
4 5 10 C3 C3 HC 79.996
4 5 11 C3 C3 HC 159.993
8 4 5 HC C3 C3 79.997
4 5 7 C3 C3 C2 120.001
4 5 10 C3 C3 HC 79.996
4 5 11 C3 C3 HC 159.993
9 4 5 HC C3 C3 159.999
4 5 7 C3 C3 C2 120.001
4 5 10 C3 C3 HC 79.996
4 5 11 C3 C3 HC 159.993
5 4 6 C3 C3 C3 120.001
4 6 12 C3 C3 HC 159.996
4 6 13 C3 C3 HC 80.006
8 4 6 HC C3 C3 160.002
4 6 12 C3 C3 HC 159.996
4 6 13 C3 C3 HC 80.006
9 4 6 HC C3 C3 80.000
4 6 12 C3 C3 HC 159.996
4 6 13 C3 C3 HC 80.006
5 4 8 C3 C3 HC 79.997
6 4 8 C3 C3 HC 160.002
9 4 8 HC C3 HC 80.002
5 4 9 C3 C3 HC 159.999
6 4 9 C3 C3 HC 80.000
8 4 9 HC C3 HC 80.002
10 5 7 HC C3 C2 160.003
11 5 7 HC C3 C2 80.006
7 5 10 C2 C3 HC 160.003
11 5 10 HC C3 HC 79.997
7 5 11 C2 C3 HC 80.006
10 5 11 HC C3 HC 79.997
13 6 12 HC C3 HC 79.990
12 6 13 HC C3 HC 79.990
TORSION ANGLES
6 4 5 7 179.974
6 4 5 10 0.026
6 4 5 11 0.026
8 4 5 7 0.026
8 4 5 10 179.974
8 4 5 11 179.974
9 4 5 7 0.026
9 4 5 10 179.974
9 4 5 11 179.974
5 4 6 1 179.974
5 4 6 12 0.026
5 4 6 13 0.026
8 4 6 1 0.026
8 4 6 12 179.974
8 4 6 13 179.974
9 4 6 1 0.026
9 4 6 12 179.974
9 4 6 13 179.974
4 5 7 2 179.974
4 5 7 3 0.026
10 5 7 2 0.026
10 5 7 3 179.974
11 5 7 2 0.026
11 5 7 3 179.974
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