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Coumarin

CAT: 0607-N1707-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-N1707-50Size:50 mg
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Description
Precursor in chemical reaction
CAS Number
91-64-5
Product Name Alternative
chromen-2-one
Field of Research
Natural Products
Purity
0.9984
Form
A solid
Solubility
insoluble in H2O; ≥5.75 mg/mL in DMSO; ≥8.2 mg/mL in EtOH
Smiles
C1=CC=C2C(=C1)C=CC(=O)O2
Molecular Formula
C9H6O2
Molecular Weight
146.14
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Coumarin

Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite.

CAS Number91-64-5
PubChem CID323
IUPAC Namechromen-2-one
Molecular FormulaC9H6O2
Molecular Weight146.14
XLogP1.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity196
SMILES
C1=CC=C2C(=C1)C=CC(=O)O2
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Coumarin
CAS: 91-64-5
CID: 323
Formula: C9H6O2
MW: 146.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight146.14
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass146.036779430
Monoisotopic Mass146.036779430
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity196
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

Related Products

CatalogName
N1817-20p-Coumaric acid

Alternative Products

CatalogName
300114Coumarin

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