5-Bromophthalide - CAS 64169-34-2

Catalog:	BB032386
Product Name:	5-Bromophthalide
CAS:	64169-34-2
Synonyms:	5-bromo-3H-isobenzofuran-1-one; 5-bromo-3H-2-benzofuran-1-one

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Computed Properties

IUPAC Name:	5-bromo-3H-2-benzofuran-1-one
Description:	5-Bromophthalide (CAS# 64169-34-2) is used as a reactant in synthetic preparation of chiral 2-carboxy cyclic ethers.
Molecular Weight:	213.03
Molecular Formula:	C8H5BrO2
Canonical SMILES:	C1C2=C(C=CC(=C2)Br)C(=O)O1
InChI:	InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
InChI Key:	IUSPXLCLQIZFHL-UHFFFAOYSA-N
Boiling Point:	377.7 °C at 760 mmHg
Density:	1.742 g/cm³
MDL:	MFCD01797360
LogP:	2.11950

Publication Number	Title	Priority Date
CN-111592490-A	Preparation method of key intermediate of roxasistat	20200702
WO-2021170109-A1	Tropomyosin receptor kinase (trk) degradation compounds and methods of use	20200226
WO-2021129653-A1	Protein degradation agent compound preparation method and application	20191223
WO-2021123920-A1	Compositions and methods for the treatment of hemoglobinopathies	20191218
WO-2021124172-A1	3-(5-methoxy-1-oxoisoindolin-2-yl)piperidine-2,6-dione derivatives and uses thereof	20191218

PMID	Publication Date	Title	Journal
21500832	20110609	Synthesis and antibacterial activity of pentacyclines: a novel class of tetracycline analogs	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): 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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.94729
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	211.94729
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5