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1- (2-hydroxy-3-nitrophenyl) ethanone

CAT: 1266-JH239281Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH239281Size:1 Each
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CAS Number
28177-69-7
HS Code
2933990099
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C8H7NO4
Molecular Weight
181.15
Product Name Synonym
2-Hydroxy-3-nitroacetophenone
Safety Statements
26-36

Chemical Information

1-(2-Hydroxy-3-nitrophenyl)-ethanone
CAS Number28177-69-7
PubChem CID270026
IUPAC Name1-(2-hydroxy-3-nitrophenyl)ethanone
Molecular FormulaC8H7NO4
Molecular Weight181.15
XLogP1.6
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity223
SMILES
CC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3
InChIKey
XQZGSPSZLMKODN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Hydroxy-3-nitrophenyl)-ethanone
CAS: 28177-69-7
CID: 270026
Formula: C8H7NO4
MW: 181.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.15
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.03750770
Monoisotopic Mass181.03750770
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
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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