4-Chlorobutyric anhydride - CAS 20496-01-9

Catalog:	BB070395
Product Name:	4-Chlorobutyric anhydride
CAS:	20496-01-9
Synonyms:	Butanoic acid, 4-chloro-, anhydride (9CI); Butyric acid, 4-chloro-, anhydride (7CI,8CI); 4-Chlorobutanoic anhydride

Technical Data

Computed Properties

IUPAC Name:	4-chlorobutanoyl 4-chlorobutanoate
Description:	4-Chlorobutyric anhydride is used as a reagent in the synthesis of hypotensive (±)-oudenone.
Molecular Weight:	227.09
Molecular Formula:	C8H12Cl2O3
Canonical SMILES:	C(CC(=O)OC(=O)CCCCl)CCl
InChI:	InChI=1S/C8H12Cl2O3/c9-5-1-3-7(11)13-8(12)4-2-6-10/h1-6H2
InChI Key:	VAXCCWFPTAPDMK-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Colourless to Brown Oil
Storage:	4°C, Inert atmosphere
References:	Sakai, T., et al. Bull. Chem. Soc. Jpn, 60, 1161 (1987).

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Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.0163496
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	226.0163496
Rotatable Bond Count:	8
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7