5-Ethoxy-4-methoxy-2-nitrobenzoic acid - ≥98% , CAS No.61948-83-2

CAS: 61948-83-2 Cat. No.: E1315753 分子式: C₁₀H₁₁NO₆ 分子量: 241.2 EC番号: 113-004-3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: CCOC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OC
• IUPAC Name: 5-ethoxy-4-methoxy-2-nitrobenzoic acid
• InChIKey: HVTHICJFQQKQDW-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)
• 分子量: 241.2

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: P-methoxybenzoic acids and derivatives Nitrophenyl ethers Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organic salts Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - P-methoxybenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic nitro compound - 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 - Carboxylic acid - Organic oxoazanium - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxide - Organic cation - 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: 241.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 241.059 Da
• Monoisotopic Mass: 241.059 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• 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