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3-Acetylcoumarin

CAT: 0127-OR0090-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR0090-01Size:1 g
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CAS Number
3949-36-8
MDL Number
MFCD00006853
Purity
=95%
Smiles
CC(=O)C1=Cc2ccccc2OC1=O

Chemical Information

3-Acetylcoumarin

3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.

CAS Number3949-36-8
PubChem CID77553
IUPAC Name3-acetylchromen-2-one
Molecular FormulaC11H8O3
Molecular Weight188.18
XLogP1.8
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity304
SMILES
CC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
InChIKey
CSPIFKKOBWYOEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Acetylcoumarin
CAS: 3949-36-8
CID: 77553
Formula: C11H8O3
MW: 188.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.18
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass188.047344113
Monoisotopic Mass188.047344113
Topological Polar Surface Area43.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity304
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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