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Methyl 2-hydroxy-2- (4-nitrophenyl) acetate

CAT: 1266-JH917918Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
13305-09-4
HS Code
2918990090
Molecular Formula
C9H9NO5
Molecular Weight
211.17
Physical Properties
Powder
Density
1.386±0.06 g/cm3 (Predicted)
Melting Point
87 °C

Chemical Information

Methyl 2-hydroxy-2-(4-nitrophenyl)acetate
CAS Number13305-09-4
PubChem CID17760168
IUPAC Namemethyl 2-hydroxy-2-(4-nitrophenyl)acetate
Molecular FormulaC9H9NO5
Molecular Weight211.17
XLogP1
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity241
SMILES
COC(=O)C(C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H9NO5/c1-15-9(12)8(11)6-2-4-7(5-3-6)10(13)14/h2-5,8,11H,1H3
InChIKey
DBINCHWBEBHLEN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-hydroxy-2-(4-nitrophenyl)acetate
CAS: 13305-09-4
CID: 17760168
Formula: C9H9NO5
MW: 211.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight211.17
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass211.04807239
Monoisotopic Mass211.04807239
Topological Polar Surface Area92.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity241
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
NAA30509-01Methyl 2-hydroxy-2- (4-nitrophenyl) acetate
GTB79810-01Methyl 2-hydroxy-2- (4-hydroxy-3-nitrophenyl) acetate
OR1006946-01Methyl 2- (3-hydroxy-4-nitrophenyl) acetate
OR89359-01Methyl 2- (2-hydroxy-3-nitrophenyl) acetate
OR9884-01Methyl (4-hydroxy-3-nitrophenyl) acetate
ELB04011-01Methyl 2-[ (2-methyl-4-nitrophenyl) amino]acetate
OR110947-01Methyl (2-nitrophenyl) acetate
454735-01Methyl 2- (4-bromo-2-nitrophenyl) acetate
454716-01Methyl 2- (2-fluoro-4-nitrophenyl) acetate
OR76115-01Methyl 2- (4-chloro-2-nitrophenyl) acetate

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