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3-Methoxy-2-nitroacetophenone

CAT: 0926-FM11977-03Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FM11977-03Size:5 g
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CAS Number
33852-43-6
Synonyms
1- (3-Methoxy-2-nitrophenyl) ethanone
MDL Number
MFCD03428535
Smiles
CC (=O) C1=C (C (=CC=C1) OC) [N+] (=O) [O-]
Molecular Formula
C9H9NO4
Molecular Weight
195.17 g/mol
Controlled
No

Chemical Information

1-(3-Methoxy-2-nitrophenyl)ethanone
CAS Number33852-43-6
PubChem CID602086
IUPAC Name1-(3-methoxy-2-nitrophenyl)ethanone
Molecular FormulaC9H9NO4
Molecular Weight195.17
XLogP1.4
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity235
SMILES
CC(=O)C1=C(C(=CC=C1)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6(11)7-4-3-5-8(14-2)9(7)10(12)13/h3-5H,1-2H3
InChIKey
PVWNRLOVUZOZMF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Methoxy-2-nitrophenyl)ethanone
CAS: 33852-43-6
CID: 602086
Formula: C9H9NO4
MW: 195.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.17
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass195.05315777
Monoisotopic Mass195.05315777
Topological Polar Surface Area72.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity235
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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