3-Methoxyphthalide - CAS 4122-57-0

Catalog:	BB024820
Product Name:	3-Methoxyphthalide
CAS:	4122-57-0
Synonyms:	3-methoxy-3H-isobenzofuran-1-one; 3-methoxy-3H-2-benzofuran-1-one

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Computed Properties

IUPAC Name:	3-methoxy-3H-2-benzofuran-1-one
Description:	3-Methoxyisobenzofuran-1(3H)-one acts as a reagent for the synthesis of vitamin K and related naphthoquinones via demethoxycarbonylative cyclization and CAScade Cope-retro-Wittig rearrangement.
Molecular Weight:	164.16
Molecular Formula:	C9H8O3
Canonical SMILES:	COC1C2=CC=CC=C2C(=O)O1
InChI:	InChI=1S/C9H8O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5,9H,1H3
InChI Key:	OIIJJGAFRGJQSQ-UHFFFAOYSA-N
Boiling Point:	146 °C / 12 mmHg
Density:	1.25 g/cm³
LogP:	1.50200

Publication Number	Title	Priority Date
US-2021198222-A1	Condensed cyclic compound and organic light-emitting device including the same	20191227
KR-101913628-B1	An electroluminescent compound and an electroluminescent device comprising the same	20140708
KR-20160006007-A	An electroluminescent compound and an electroluminescent device comprising the same	20140708
EP-3092220-B1	Vitamin c prodrugs and uses thereof	20130925
KR-101943490-B1	Pyridazinone compounds and methods for the treatment of cystic fibrosis	20130313

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

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.047344113
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.047344113
Rotatable Bond Count:	1
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1