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

CAS: 39562-27-1 Cat. No.: M769209 Molecular Weight: 249.22 EC Number: 400-650-9 PubChem CID: 2259865

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• InChIKey: APKKCRAKPMSAEI-JXMROGBWSA-N
• 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+
• Isomeric SMILES: CC(=O)/C(=C\C1=CC=CC=C1[N+](=O)[O-])/C(=O)OC
• PubChem CID: 2259865
• Molecular Weight: 249.22

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

Data sources

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

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 Ų
• 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