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4-Hydroxy Coumarin

CAT: 1596-AR-C03668-02Size: 150Dry Ice: NoHazardous: No
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CAS Number
1076-38-6
Synonyms
4-hydroxy-2H-chromen-2-one;4-Hydroxy-2H-1-benzopyran-2-one
Molecular Formula
C9H6O3
Molecular Weight
162.15
API Name
Coumarin

Chemical Information

4-Hydroxycoumarin

4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).

CAS Number1076-38-6
PubChem CID54682930
IUPAC Name4-hydroxychromen-2-one
Molecular FormulaC9H6O3
Molecular Weight162.14
XLogP1.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity232
SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)O
InChI
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
InChIKey
VXIXUWQIVKSKSA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxycoumarin
CAS: 1076-38-6
CID: 54682930
Formula: C9H6O3
MW: 162.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.14
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass162.031694049
Monoisotopic Mass162.031694049
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity232
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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