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5-Hydroxy-6-methoxy-1-indanone

CAT: 0572-TRC-H946328-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H946328-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127399-78-4
Hazard Statement
Causes skin irritation
Smiles
COc1cc2C(=O)CCc2cc1O
Molecular Formula
C10 H10 O3
Molecular Weight
178.18
InChI
InChI=1S/C10H10O3/c1-13-10-5-7-6(4-9(10)12)2-3-8(7)11/h4-5,12H,2-3H2,1H3
Additionnal Information
IUPAC name: 5-hydroxy-6-methoxy-2,3-dihydroinden-1-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one
CAS Number127399-78-4
PubChem CID14763395
IUPAC Name5-hydroxy-6-methoxy-2,3-dihydroinden-1-one
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP1.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity214
SMILES
COC1=C(C=C2CCC(=O)C2=C1)O
InChI
InChI=1S/C10H10O3/c1-13-10-5-7-6(4-9(10)12)2-3-8(7)11/h4-5,12H,2-3H2,1H3
InChIKey
ACECGHQDQWBTBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one
CAS: 127399-78-4
CID: 14763395
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity214
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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