5-ethoxy-N-methyl-2-nitroaniline - ≥97% , CAS No.1437794-71-2

CAS: 1437794-71-2 Cat. No.: E954438 分子式: C₉H₁₂N₂O₃ 分子量: 196.2 PubChem CID: 66696275

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=CC(=C(C=C1)[N+](=O)[O-])NC
• IUPAC Name: 5-ethoxy-N-methyl-2-nitroaniline
• InChIKey: UGVXPEJCGCNAKW-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O3/c1-3-14-7-4-5-9(11(12)13)8(6-7)10-2/h4-6,10H,3H2,1-2H3
• 異性体SMILES: CCOC1=CC(=C(C=C1)[N+](=O)[O-])NC
• PubChem CID: 66696275
• 分子量: 196.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Aminophenyl ethers Phenylalkylamines Phenoxy compounds Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic nitrogen compound - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 196.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.085 Da
• Monoisotopic Mass: 196.085 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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