Ethyl 2-ethoxy-5-nitrobenzoate - ≥97% , CAS No.80074-90-4

CAS: 80074-90-4 Cat. No.: E1033134 分子式: C₁₁H₁₃NO₅ 分子量: 239.23 PubChem CID: 975184

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC
• IUPAC Name: ethyl 2-ethoxy-5-nitrobenzoate
• InChIKey: XBYMFRCPFAPCLJ-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO5/c1-3-16-10-6-5-8(12(14)15)7-9(10)11(13)17-4-2/h5-7H,3-4H2,1-2H3
• 異性体SMILES: CCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC
• PubChem CID: 975184
• 分子量: 239.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - Benzoate ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Alkyl aryl ether - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 239.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 239.079 Da
• Monoisotopic Mass: 239.079 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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