2-(3-Nitrobenzylidene)-3-oxobutanoic Acid Isopropyl Ester - ≥98% , CAS No.39562-25-9

CAS: 39562-25-9 Cat. No.: I340936 Molecular Weight: 277.27

GRADE & PURITY ≥98%

Synonyms

Q-103446 | (E)-ISOPROPYL 2-(3-NITROBENZYLIDENE)-3-OXOBUTANOATE | propan-2-yl (2E)-2-(3-nitrobenzylidene)-3-oxobutanoate | AC7513 | Isopropyl 2-(3-nitrobenzylidene)acetacetate | AC-4734 | Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl es

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q-103446 | (E)-ISOPROPYL 2-(3-NITROBENZYLIDENE)-3-OXOBUTANOATE | propan-2-yl (2E)-2-(3-nitrobenzylidene)-3-oxobutanoate | AC7513 | Isopropyl 2-(3-nitrobenzylidene)acetacetate | AC-4734 | Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl es

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192085
• Canonical Smiles: CC(C)OC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C
• IUPAC Name: propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• InChIKey: KSZOTXZFYCRWQK-MDWZMJQESA-N
• INCHI: 1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
• Isomeric SMILES: CC(C)OC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C
• Molecular Weight: 277.27
• Reaxy-Rn: 5288693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5288693&ln=

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 Ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Keto acid - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organic nitro compound - Carboxylic acid ester - Ketone - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organonitrogen compound - Organic nitrogen compound - Organic oxide - 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

• Melt Point(°C): 90℃
• Molecular Weight: 277.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 277.095 Da
• Monoisotopic Mass: 277.095 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 422.000
• 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