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Ethyl 3-coumarincarboxylate

CAT: 0013-GTR19166606Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166606Size:500 mg
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Description
Ethyl 3-coumarincarboxylate
CAS Number
1846-76-0
Purity
99.47% (May vary between batches)
Smiles
CCOC (=O) C1=CC2=CC=CC=C2OC1=O
Molecular Formula
C12H10O4
Molecular Weight
218.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ethyl 2-oxo-2H-chromene-3-carboxylate
CAS Number1846-76-0
PubChem CID15800
IUPAC Nameethyl 2-oxochromene-3-carboxylate
Molecular FormulaC12H10O4
Molecular Weight218.20
XLogP2.3
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity332
SMILES
CCOC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
InChIKey
XKHPEMKBJGUYCM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ethyl 2-oxo-2H-chromene-3-carboxylate
CAS: 1846-76-0
CID: 15800
Formula: C12H10O4
MW: 218.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.20
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass218.05790880
Monoisotopic Mass218.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity332
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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