5-Bromo-3-hydroxy-2-benzofuran-1(3H)-one - CAS 102126-71-6

Catalog:	BB071487
Product Name:	5-Bromo-3-hydroxy-2-benzofuran-1(3H)-one
CAS:	102126-71-6
Synonyms:	5-bromo-3-hydroxy-3H-isobenzofuran-1-one; 5-Bromo-3-hydroxyisobenzofuran-1(3H)-one; 5-BROMO-3-HYDROXY-3H-2-BENZOFURAN-1-ONE; 5-bromo-3-hydroxy-2-benzofuran-1(3H)-one; 3-hydroxy-5-bromophthalide; 5-Bromo-3-hydroxyphthalide

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-bromo-3-hydroxy-3H-2-benzofuran-1-one
Molecular Weight:	229.02
Molecular Formula:	C8H5BrO3
Canonical SMILES:	C1=CC2=C(C=C1Br)C(OC2=O)O
InChI:	InChI=1S/C8H5BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,8,11H
InChI Key:	HJPAMEIHXKSDRO-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	207
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	227.94221
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	227.94221
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3