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3- (4’-Bromophenyl) coumarin

CAT: 0127-OR351050Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR351050Size:1 Each
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CAS Number
16807-64-0
MDL Number
MFCD02093126
Purity
=95%
Smiles
Brc1ccc(cc1)C2=Cc3ccccc3OC2=O

Chemical Information

3-(4-bromophenyl)-2H-chromen-2-one
CAS Number16807-64-0
PubChem CID688897
IUPAC Name3-(4-bromophenyl)chromen-2-one
Molecular FormulaC15H9BrO2
Molecular Weight301.13
XLogP4.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity356
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H9BrO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H
InChIKey
WGHLTJMVFCIUON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-bromophenyl)-2H-chromen-2-one
CAS: 16807-64-0
CID: 688897
Formula: C15H9BrO2
MW: 301.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.13
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass299.97859
Monoisotopic Mass299.97859
Topological Polar Surface Area26.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity356
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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