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3-Acetyl-4-hydroxycoumarin

CAT: 0572-TRC-A179175-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A179175-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2555-37-5
Synonyms
3-Acetyl-4-hydroxy-2H-1-benzopyran-2-one; NSC 11840; 4-Hydroxy-3-acetylcoumarin; 3-Acetyl-4-hydroxy-2H-chromen-2-one
Hazard Statement
No Data Available
Smiles
CC(=O)C1=C(O)c2ccccc2OC1=O
Molecular Formula
C11H8O4
Molecular Weight
204.18
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Acetyl-4-hydroxy-2H-chromen-2-one
CAS Number2555-37-5
PubChem CID54677403
IUPAC Name3-acetyl-4-hydroxychromen-2-one
Molecular FormulaC11H8O4
Molecular Weight204.18
XLogP1.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity342
SMILES
CC(=O)C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3
InChIKey
UTZHUXAPJIBIBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Acetyl-4-hydroxy-2H-chromen-2-one
CAS: 2555-37-5
CID: 54677403
Formula: C11H8O4
MW: 204.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.18
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass204.04225873
Monoisotopic Mass204.04225873
Topological Polar Surface Area63.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity342
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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