Diethyl 2-(2-nitro-1-phenylethyl)malonate - ≥90% , CAS No.22975-21-9

CAS: 22975-21-9 Cat. No.: D1352622 Peso molecular: 309.32 Número EC: 116-034-5 PubChem CID: 313659

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(C(C[N+](=O)[O-])C1=CC=CC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-(2-nitro-1-phenylethyl)propanedioate
• InChIKey: VQKSJEVJSPWVIE-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO6/c1-3-21-14(17)13(15(18)22-4-2)12(10-16(19)20)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
• Isómeros SMILES: CCOC(=O)C(C(C[N+](=O)[O-])C1=CC=CC=C1)C(=O)OCC
• PubChem CID: 313659
• Peso molecular: 309.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dicarbonyl compounds Carboxylic acid esters C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Benzenoid - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

Propiedades químicas y físicas

• Peso molecular: 309.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 309.121 Da
• Monoisotopic Mass: 309.121 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1