3-Isochromanone - CAS 4385-35-7

Catalog:	BB025481
Product Name:	3-Isochromanone
CAS:	4385-35-7
Synonyms:	3,4-dihydro-1H-2-benzopyran-3-one; 1,4-dihydroisochromen-3-one

Technical Data

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Computed Properties

IUPAC Name:	1,4-dihydroisochromen-3-one
Description:	3-Isochromanone can be used to prepare an organic catalyst.
Molecular Weight:	148.16
Molecular Formula:	C9H8O2
Canonical SMILES:	C1C2=CC=CC=C2COC1=O
InChI:	InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
InChI Key:	ILHLUZUMRJQEAH-UHFFFAOYSA-N
Boiling Point:	332.6 °C at 760 mmHg
Density:	1.196 g/cm³
MDL:	MFCD00043005
LogP:	1.28590

Publication Number	Title	Priority Date
CN-113480520-A	Isoquinoline-1, 3(2H,4H) -diketone derivative and application thereof	20210816
CN-112679422-A	Preparation method of picoxystrobin	20201230
CN-112679422-B	Preparation method of picoxystrobin	20201230
CN-112707861-A	Method for preparing 2- (6-trifluoromethyl pyridine-2-yloxymethyl) methyl phenylacetate	20201230
CN-213886109-U	3-isochromanone preparation reactor	20201202

PMID	Publication Date	Title	Journal
20361301	20100301	Cyclohexene, diketopiperazine, lactone and phenol derivatives from the sea fan-derived fungi Nigrospora sp. PSU-F11 and PSU-F12	Archives of pharmacal research
18558667	20080710	Toward prediction of alkane/water partition coefficients	Journal of medicinal chemistry
16678272	20061130	Reactions of 3-isochromanone with aromatic aldehydes--microwave assisted condensations performed on solid basic inorganic supports	Journal of biochemical and biophysical methods
12595751	20030401	A new isoquinolinone derivative with noble vasorelaxation activity	Pharmacology
9055403	19970301	New metabolites in the degradation of fluorene by Arthrobacter sp. strain F101	Applied and environmental microbiology

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GHS Hazard Statement:	H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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:	1.3