Phthalide - CAS 87-41-2

Catalog:	BB038428
Product Name:	Phthalide
CAS:	87-41-2
Synonyms:	3H-2-benzofuran-1-one

Technical Data

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Computed Properties

IUPAC Name:	3H-2-benzofuran-1-one
Description:	Phthalide (CAS# 87-41-2) is a useful research chemical.
Molecular Weight:	134.13
Molecular Formula:	C8H6O2
Canonical SMILES:	C1C2=CC=CC=C2C(=O)O1
InChI:	InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChI Key:	WNZQDUSMALZDQF-UHFFFAOYSA-N
Boiling Point:	290 °C
Melting Point:	70-73 °C
Density:	1.1 g/cm³
Appearance:	White to light beige crystalline powder
Storage:	Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00005906
LogP:	1.35700

Publication Number	Title	Priority Date
WO-2021122272-A1	Low volatile polyamine salts of anionic pesticides	20191220
WO-2021122645-A1	Pesticidally active azole-amide compounds	20191220
WO-2021127126-A1	Diamide suspension concentrate compositions	20191219
WO-2021126479-A1	Isobutane-containing induced condensing agents in fluidized bed polymerization reactions	20191217
US-2021179898-A1	Moisture sensitive hot melt compositions in individual forms	20191213

PMID	Publication Date	Title	Journal
29723437	20180701	Heterodimeric O-methyltransferases involved in the biosynthesis of noscapine in opium poppy	The Plant journal : for cell and molecular biology
30496664	20170501	Chemical Constituents of the Root of Angelica tenuissima and their Anti-allergic Inflammatory Activity	Natural product communications
23016996	20121005	Total synthesis of 7',8'-dihydroaigialospirol	Organic letters
22819190	20120815	Design and synthesis of marine fungal phthalide derivatives as PPAR-γ agonists	Bioorganic & medicinal chemistry
22734703	20120726	C(Ar)-H···O hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization	The journal of physical chemistry. A

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[87-88-7]
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[1006443-01-1]
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[832741-29-4]
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[59855-96-8]
2-(Methoxymethyl)thiazole-5-carboxylic Acid

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
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:	0.8