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3- (3’-Bromophenyl) -7-hydroxycoumarin

CAT: 0127-OR351257Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
720674-53-3
MDL Number
MFCD03412326
Purity
=95%
Smiles
Oc1ccc2C=C(C(=O)Oc2c1)c3cccc(Br)c3

Chemical Information

3-(3-Bromophenyl)-7-hydroxychromen-2-one
CAS Number720674-53-3
PubChem CID5393161
IUPAC Name3-(3-bromophenyl)-7-hydroxychromen-2-one
Molecular FormulaC15H9BrO3
Molecular Weight317.13
XLogP3.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity393
SMILES
C1=CC(=CC(=C1)Br)C2=CC3=C(C=C(C=C3)O)OC2=O
InChI
InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H
InChIKey
XQBJCRXLZYNHQP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-Bromophenyl)-7-hydroxychromen-2-one
CAS: 720674-53-3
CID: 5393161
Formula: C15H9BrO3
MW: 317.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.13
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass315.97351
Monoisotopic Mass315.97351
Topological Polar Surface Area46.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity393
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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