Ethyl 4,5-diethoxy-2-nitrobenzoate - ≥95% , CAS No.460750-26-9

CAS: 460750-26-9 Cat. No.: E985399 PubChem CID: 11022393

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCOC1=C(C=C(C(=C1)C(=O)OCC)[N+](=O)[O-])OCC
• IUPAC Name: ethyl 4,5-diethoxy-2-nitrobenzoate
• InChIKey: PGZGXHBCQPYMJP-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO6/c1-4-18-11-7-9(13(15)20-6-3)10(14(16)17)8-12(11)19-5-2/h7-8H,4-6H2,1-3H3
• Isomeri SMILES: CCOC1=C(C=C(C(=C1)C(=O)OCC)[N+](=O)[O-])OCC
• PubChem CID: 11022393

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrophenyl ethers Benzoic acid esters Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzoyl derivatives Alkyl aryl ethers Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - Benzoate ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Ether - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 283.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 283.106 Da
• Monoisotopic Mass: 283.106 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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