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4-Nitrobenzyl Acetoacetate

CAT: 0572-TRC-N495430-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N495430-10GSize:10 g
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CAS Number
61312-84-3
Synonyms
4-Nitrobenzyl Acetylacetate; p-Nitrobenzyl 3-Oxobutanoate; p-Nitrobenzyl Acetoacetate
Hazard Statement
No Data Available
Smiles
CC(=O)CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
Molecular Formula
C11H11NO5
Molecular Weight
237.21
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Nitrobenzyl Acetoacetate
CAS Number61312-84-3
PubChem CID2760918
IUPAC Name(4-nitrophenyl)methyl 3-oxobutanoate
Molecular FormulaC11H11NO5
Molecular Weight237.21
XLogP1.6
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity301
SMILES
CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3
InChIKey
KQPGVCMZXFBYMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitrobenzyl Acetoacetate
CAS: 61312-84-3
CID: 2760918
Formula: C11H11NO5
MW: 237.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight237.21
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass237.06372245
Monoisotopic Mass237.06372245
Topological Polar Surface Area89.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity301
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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Alternative Products

CatalogName
sc-2843694-Nitrobenzyl acetoacetate
282594-01Methyl-4,4- (dimethoxy) acetoacetate
AR-A05457-01Ethyl 4,4-dichloro acetoacetate
AR-A05431-01Ethyl Acetoacetate Impurity 4
sc-2257132,4,6-Trichlorophenyl acetoacetate
OR300550Ethyl 2- (4-methoxyphenoxy) acetoacetate
OR300549Ethyl 2- (4-chlorophenoxy) acetoacetate
sc-257492Ethyl acetoacetate-2,4-13C2
sc-235011Ethyl 4,4,4-trifluoro-2- (triphenylphosphoranylidene) acetoacetate
abx181276-01Ethyl 2-Ethoxymethylene-4,4-Difluoro(Acetoacetate)

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