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6-Bromo-4-hydroxycoumarin

CAT: 0127-OR13051-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR13051-01Size:100 mg
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CAS Number
4139-61-1
MDL Number
MFCD00239372
Purity
98%
Smiles
Brc1ccc2OC(=O)CC(=O)c2c1

Chemical Information

6-Bromo-4-hydroxycoumarin
CAS Number4139-61-1
PubChem CID54691404
IUPAC Name6-bromo-4-hydroxychromen-2-one
Molecular FormulaC9H5BrO3
Molecular Weight241.04
XLogP2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity262
SMILES
C1=CC2=C(C=C1Br)C(=CC(=O)O2)O
InChI
InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChIKey
KNMCTCABMSGXGR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Bromo-4-hydroxycoumarin
CAS: 4139-61-1
CID: 54691404
Formula: C9H5BrO3
MW: 241.04
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight241.04
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass239.94221
Monoisotopic Mass239.94221
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity262
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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