4-Isochromanone - CAS 20924-56-5

Catalog:	BB016426
Product Name:	4-Isochromanone
CAS:	20924-56-5
Synonyms:	3,4-dihydro-1H-2-benzopyran-4-one; 1H-isochromen-4-one

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Computed Properties

IUPAC Name:	1H-isochromen-4-one
Description:	4-Isochromanone (CAS# 20924-56-5) is used as a reactant in the preparation of isochromanone hybrids bearing benzyl pyridinium moiety as dual binding site AChE inhibitors.
Molecular Weight:	148.16
Molecular Formula:	C9H8O2
Canonical SMILES:	C1C2=CC=CC=C2C(=O)CO1
InChI:	InChI=1S/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChI Key:	OYXTZAZUFUWSIR-UHFFFAOYSA-N
Boiling Point:	279.501 °C at 760 mmHg
Density:	1.197 g/cm³
Appearance:	Yellow solid
MDL:	MFCD09744058
LogP:	1.39950

Publication Number	Title	Priority Date
CN-111333604-A	3-oxo-isochroman-4-one derivative and synthesis method thereof	20200413
CN-113004336-A	Transition metal complexes, polymers, mixtures, compositions and organic electronic devices	20191220
CN-112979712-A	Transition metal complexes, polymers, mixtures, compositions and organic electronic devices	20191216
WO-2021110691-A1	Process for producing polyether carbonate polyols	20191204
WO-2020211839-A1	Jak1 selective kinase inhibitor	20190419

PMID	Publication Date	Title	Journal
11716709	20011128	Keto-enol/enolate equilibria in the isochroman-4-one system. Effect of a beta-oxygen substituent	Journal of the American Chemical Society

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.052429494
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	148.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2