Ethyl 5-methoxy-2-nitrobenzoate - ≥95% , CAS No.10399-67-4

CAS: 10399-67-4 Cat. No.: E979772 Formule: C₁₀H₁₁NO₅ Poids moléculaire: 225.2 PubChem CID: 44203024

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=C(C=CC(=C1)OC)[N+](=O)[O-]
• IUPAC Name: ethyl 5-methoxy-2-nitrobenzoate
• InChIKey: LAGJXPKDLOTAIS-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO5/c1-3-16-10(12)8-6-7(15-2)4-5-9(8)11(13)14/h4-6H,3H2,1-2H3
• Isomères SMILES: CCOC(=O)C1=C(C=CC(=C1)OC)[N+](=O)[O-]
• PubChem CID: 44203024
• Poids moléculaire: 225.2

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: M-methoxybenzoic acids and derivatives Nitrophenyl ethers Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - Benzoate ester - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic salt - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 225.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 225.064 Da
• Monoisotopic Mass: 225.064 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 262.000
• 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