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40624-07-5 | 1,7-Dichloroheptan-4-one
CAS No: 40624-07-5 Catalog No: AG003DRM MDL No:MFCD00019001
Product Description
Catalog Number:
AG003DRM
Chemical Name:
1,7-Dichloroheptan-4-one
CAS Number:
40624-07-5
Molecular Formula:
C7H12Cl2O
Molecular Weight:
183.0756
MDL Number:
MFCD00019001
IUPAC Name:
1,7-dichloroheptan-4-one
InChI:
InChI=1S/C7H12Cl2O/c8-5-1-3-7(10)4-2-6-9/h1-6H2
InChI Key:
SCKUIKDAPAUGBE-UHFFFAOYSA-N
SMILES:
ClCCCC(=O)CCCCl
NSC Number:
60201
Properties
Complexity:
83.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.027g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
183.072g/mol
Monoisotopic Mass:
182.027g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| 1,1'-(4-Oxoheptane-1,7-di-yl)bis-(2-methyl-1H-benzimidazole) penta-hydrate. | Acta crystallographica. Section E, Structure reports online 20080101 |
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