1,7-Dichloroheptan-4-one - CAS 40624-07-5

Catalog:	BB024595
Product Name:	1,7-Dichloroheptan-4-one
CAS:	40624-07-5
Synonyms:	1,7-dichloro-4-heptanone; 1,7-dichloroheptan-4-one

Technical Data

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Computed Properties

IUPAC Name:	1,7-dichloroheptan-4-one
Description:	1,7-Dichloroheptan-4-one (CAS# 40624-07-5) is a useful research chemical.
Molecular Weight:	183.08
Molecular Formula:	C7H12Cl2O
Canonical SMILES:	C(CC(=O)CCCCl)CCl
InChI:	InChI=1S/C7H12Cl2O/c8-5-1-3-7(10)4-2-6-9/h1-6H2
InChI Key:	SCKUIKDAPAUGBE-UHFFFAOYSA-N
Boiling Point:	264.8 °C at 760 mmHg
Density:	1.116 g/cm³
MDL:	MFCD00019001
LogP:	2.59350

Publication Number	Title	Priority Date
CN-105732352-A	Modified synthetic method of dicyclopropyl ketone	20160322
WO-2017152796-A1	Application of obacunone in preparation of drug for preventing and treating lung damage and pulmonary fibrosis	20160309
CN-106699729-A	Benzamide compounds containing acetenyl group	20151112
CN-104311561-A	Preparation method of 7A-pyrrolizidine-acetonitrile	20140922
US-2017002008-A1	Bicycloamine-substituted-n-benzenesulfonamide compounds with selective activity in voltage-gated sodium channels	20131129

PMID	Publication Date	Title	Journal
21200708	20071206	1,1'-(4-Oxoheptane-1,7-di-yl)bis-(2-methyl-1H-benzimidazole) penta-hydrate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	83.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.0265204
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	182.0265204
Rotatable Bond Count:	6
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7