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3',5'-Dimethoxyacetophenone

CAT: 0926-FD58314Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FD58314Size:25 g
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CAS Number
39151-19-4
Synonyms
1- (3,5-Dimethoxyphenyl) ethan-1-one
MDL Number
MFCD00008739
Smiles
CC (=O) C1=CC (=CC (=C1) OC) OC
Molecular Formula
C10H12O3
Molecular Weight
180.2 g/mol
Controlled
No

Chemical Information

1-(3,5-Dimethoxyphenyl)ethan-1-one
CAS Number39151-19-4
PubChem CID95997
IUPAC Name1-(3,5-dimethoxyphenyl)ethanone
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP1.5
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity167
SMILES
CC(=O)C1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
InChIKey
YJKHOUIVWKQRSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3,5-Dimethoxyphenyl)ethan-1-one
CAS: 39151-19-4
CID: 95997
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area35.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity167
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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