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3-Bromo-2-coumaranone

CAT: 0024-sc-223532Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-223532Size:1 g
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CAS Number
115035-43-3

Chemical Information

3-Bromo-2-coumaranone
CAS Number115035-43-3
PubChem CID3498089
IUPAC Name3-bromo-3H-1-benzofuran-2-one
Molecular FormulaC8H5BrO2
Molecular Weight213.03
XLogP2.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity181
SMILES
C1=CC=C2C(=C1)C(C(=O)O2)Br
InChI
InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,7H
InChIKey
MXSVEBOOHMKMQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-coumaranone
CAS: 115035-43-3
CID: 3498089
Formula: C8H5BrO2
MW: 213.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight213.03
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass211.94729
Monoisotopic Mass211.94729
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity181
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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