4-Chloro-2H-chromen-2-one - CAS 17831-88-8

Catalog:	BB013448
Product Name:	4-Chloro-2H-chromen-2-one
CAS:	17831-88-8
Synonyms:	4-chloro-1-benzopyran-2-one; 4-chlorochromen-2-one

Technical Data

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Computed Properties

IUPAC Name:	4-chlorochromen-2-one
Description:	4-Chloro-2H-chromen-2-one (CAS# 17831-88-8 ) is a useful research chemical.
Molecular Weight:	180.59
Molecular Formula:	C9H5ClO2
Canonical SMILES:	C1=CC=C2C(=C1)C(=CC(=O)O2)Cl
InChI:	InChI=1S/C9H5ClO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H
InChI Key:	RKEYJFRSDLEQIE-UHFFFAOYSA-N
Boiling Point:	315.8 °C at 760 mmHg
Density:	1.4 g/cm³
LogP:	2.44640

Publication Number	Title	Priority Date
CN-109134399-A	A kind of Isosorbide-5-Nitrae containing benzothiazole-pentadiene -3- ketones derivant, preparation method and application	20180929
CN-109293616-A	One kind chalcones containing cumarin derivative, preparation method and application	20180929
CN-109270712-A	Liquid crystal film and preparation method and application thereof	20180919
CN-109270712-B	Liquid crystal film and preparation method and application thereof	20180919
WO-2020028396-A1	Chirality sensing with molecular click chemistry probes	20180730

PMID	Publication Date	Title	Journal
21458277	20110415	Inhibition of amyloid-β aggregation by coumarin analogs can be manipulated by functionalization of the aromatic center	Bioorganic & medicinal chemistry
20580555	20100801	Coumarins incorporating hydroxy- and chloro-moieties selectively inhibit the transmembrane, tumor-associated carbonic anhydrase isoforms IX and XII over the cytosolic ones I and II	Bioorganic & medicinal chemistry letters

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Complexity:	235
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.9978071
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.9978071
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3