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1- (2-Nitrophenoxy) acetone

CAT: 0024-sc-297159Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-297159Size:500 mg
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CAS Number
5330-66-5

Chemical Information

2-Propanone, 1-(2-nitrophenoxy)-
CAS Number5330-66-5
PubChem CID79239
IUPAC Name1-(2-nitrophenoxy)propan-2-one
Molecular FormulaC9H9NO4
Molecular Weight195.17
XLogP1.1
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity223
SMILES
CC(=O)COC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKey
PYVMIAYOZLGBQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Propanone, 1-(2-nitrophenoxy)-
CAS: 5330-66-5
CID: 79239
Formula: C9H9NO4
MW: 195.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.17
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass195.05315777
Monoisotopic Mass195.05315777
Topological Polar Surface Area72.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity223
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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