5-Bromophthalide

CAT: 0127-OR61443Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR61443Size:5 g

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CAS Number

64169-34-2

Synonyms

5-Bromo-3H-isobenzofuran-1-one, 5-Bromo-2-benzofuran-1 (3H) -one

MDL Number

MFCD01797360

Purity

=95%

Smiles

Brc1ccc2C(=O)OCc2c1

Chemical Information

5-Bromophthalide

CAS Number	64169-34-2
PubChem CID	603144
IUPAC Name	5-bromo-3H-2-benzofuran-1-one
Molecular Formula	C8H5BrO2
Molecular Weight	213.03
XLogP	1.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	181

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

InChIKey

IUSPXLCLQIZFHL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 64169-34-2

CID: 603144

Formula: C8H5BrO2

MW: 213.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.03
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	211.94729
Monoisotopic Mass	211.94729
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	181
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
263279-01	5-Bromophthalide
FB33933-01	3-Bromophthalide
FB70584-01	4-Bromophthalide
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234404-01	5,5,5-Trifluoronorvaline
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AKA25347-01	5,5,5-Trifluoropentanal
TRC-F632600-2.5G	N-Fmoc-5,5,5,5',5',5'-Hexafluoro-L-leucine
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