Skip to the beginning of the images gallery

Methyl 2-(2-nitrobenzylidene)acetoacetate - ≥99%, high purity , CAS No.39562-27-1

COA

Grade & Purity:

≥99%

Cas Number: 39562-27-1
Molecular Weight: 249.22
PubChem CID: 2259865

In stock

Item Number

M769209

Grouped product items
SKU	Size	Availability	Price
M769209-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$199.90
M769209-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$563.90
M769209-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,291.90
M769209-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,813.90

Basic Description

Specifications & Purity	≥99%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Cinnamic acid esters

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Cinnamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Cinnamic acid esters
Alternative Parents	Nitrobenzenes Nitroaromatic compounds Beta-keto acids and derivatives Fatty acid esters Alpha-branched alpha,beta-unsaturated ketones Acryloyl compounds Enoate esters Enones Methyl esters Ketones Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Keto acid - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Acryloyl-group - Enone - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Alpha,beta-unsaturated ketone - Organic nitro compound - C-nitro compound - Ketone - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
INCHI	InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3/b10-7+
InChIKey	APKKCRAKPMSAEI-JXMROGBWSA-N
Smiles	CC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC
Isomeric SMILES	CC(=O)/C(=C\C1=CC=CC=C1[N+](=O)[O-])/C(=O)OC
PubChem CID	2259865
Molecular Weight	249.22

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	249.220 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	249.064 Da
Monoisotopic Mass	249.064 Da
Topological Polar Surface Area	89.200 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	382.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration