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7-methoxy-8-hydroxy-4-methylcoumarin

CAT: 0127-BUP20845Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20845Size:5 mg
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CAS Number
22084-94-2
Purity
=98%
Smiles
O(CC(CNC(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])O)C1=CC=C(CC(N)=O)C=C1

Chemical Information

8-Hydroxy-7-methoxy-4-methyl-2H-1-benzopyran-2-one
CAS Number22084-94-2
PubChem CID596086
IUPAC Name8-hydroxy-7-methoxy-4-methylchromen-2-one
Molecular FormulaC11H10O4
Molecular Weight206.19
XLogP1.4
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity297
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2O)OC
InChI
InChI=1S/C11H10O4/c1-6-5-9(12)15-11-7(6)3-4-8(14-2)10(11)13/h3-5,13H,1-2H3
InChIKey
HHSJFOILNWMNFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Hydroxy-7-methoxy-4-methyl-2H-1-benzopyran-2-one
CAS: 22084-94-2
CID: 596086
Formula: C11H10O4
MW: 206.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.19
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass206.05790880
Monoisotopic Mass206.05790880
Topological Polar Surface Area55.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity297
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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