Benzofuran-2(3H)-one - CAS 553-86-6

Catalog:	BB029022
Product Name:	Benzofuran-2(3H)-one
CAS:	553-86-6
Synonyms:	3H-benzofuran-2-one; 3H-1-benzofuran-2-one

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Computed Properties

IUPAC Name:	3H-1-benzofuran-2-one
Description:	Benzofuran-2(3H)-one (CAS# 553-86-6) is used in the synthesis of indolinones and analogues in the treatment of cancers. Also used in the synthesis of antitumor bis-indole derivatives. Impurity in the synthesis of Azoxystrobin (A965150).
Molecular Weight:	134.13
Molecular Formula:	C8H6O2
Canonical SMILES:	C1C2=CC=CC=C2OC1=O
InChI:	InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChI Key:	ACZGCWSMSTYWDQ-UHFFFAOYSA-N
Boiling Point:	248-250 ℃
Density:	1.22 g/cm³
MDL:	MFCD00005856
LogP:	1.14810

Publication Number	Title	Priority Date
CN-113501799-A	Eudesmane type sesquiterpene geranyl benzofuranone heterozygote and preparation method and application thereof	20210913
CN-113308080-A	Flexible low-temperature-resistant cable material	20210628
CN-113308108-A	Composition for photovoltaic junction box	20210628
CN-113337065-A	Halogen-free flame-retardant cable material	20210628
CN-113372707-A	Composition for shell of power lithium battery pack	20210628

PMID	Publication Date	Title	Journal
22525222	20120701	Agropyrenol and agropyrenal, phytotoxins from Ascochyta agropyrina var. nana, a fungal pathogen of Elitrigia repens	Phytochemistry
22089821	20120114	Asymmetric Michael addition reactions of 3-substituted benzofuran-2(3H)-ones to nitroolefins catalyzed by a bifunctional tertiary-amine thiourea	Organic & biomolecular chemistry
21701983	20120101	Identification of phenylalkane derivatives when Mycobacterium neoaurum and Rhodococcus erythropolis were cultured in the presence of various phenylalkanes	Applied microbiology and biotechnology
22550500	20120101	Histone deacetylase inhibitors in cell pluripotency, differentiation, and reprogramming	Stem cells international
22219986	20111101	(Z)-2-(4-Nitro-benzyl-idene)-1-benzofuran-3(2H)-one	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.036779430
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	134.036779430
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3