4-(2-Nitro-phenyl)-2,4-dioxo-butyric acid methyl ester - ≥98% , CAS No.57446-03-4

CAS: 57446-03-4 Cat. No.: N185313 Molecular Weight: 251.2

GRADE & PURITY ≥98%

Synonyms

methyl 4-(2-nitrophenyl)-2,4-dioxobutanoate|57446-03-4|4-(2-NITRO-PHENYL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER|Methyl 2,4-dioxo-4-(2-nitrophenyl)butanoate|DTXSID10383573|MFCD00832016|AKOS009158030|Methyl 2-nitro-a,g-dioxo-benzenebutanoate|PS-10408|4-(2-NIT

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl 4-(2-nitrophenyl)-2, 4-dioxobutanoate | 57446-03-4 | 4-(2-NITRO-PHENYL)-2, 4-DIOXO-BUTYRIC ACID METHYL ESTER | Methyl 2, 4-dioxo-4-(2-nitrophenyl)butanoate | DTXSID10383573 | MFCD00832016 | AKOS009158030 | Methyl 2-nitro-a, g-dioxo-benzenebutanoate | PS-10408 | 4-(2-NIT

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: methyl 4-(2-nitrophenyl)-2,4-dioxobutanoate
• InChIKey: JTDMQZOIDZHUJC-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12(16)17/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)C(=O)CC(=O)C1=CC=CC=C1[N+](=O)[O-]
• Molecular Weight: 251.2
• Reaxy-Rn: 2139465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2139465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Gamma-keto acids and derivatives Beta-diketones Fatty acid esters Alpha-keto acids and derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Gamma-keto acid - Aryl alkyl ketone - Fatty acid ester - 1,3-diketone - Alpha-keto acid - Monocyclic benzene moiety - Keto acid - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Methyl ester - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Organic oxoazanium - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 251.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 251.043 Da
• Monoisotopic Mass: 251.043 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1