Acetamide, N-(4-ethoxy-2-nitrophenyl)- - ≥97% , CAS No.885-81-4

CAS: 885-81-4 Cat. No.: A1071308 EC Number: 212-945-8 PubChem CID: 70170

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
• IUPAC Name: N-(4-ethoxy-2-nitrophenyl)acetamide
• InChIKey: OWIVDQQSRJCDPQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O4/c1-3-16-8-4-5-9(11-7(2)13)10(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
• Isomeric SMILES: CCOC1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
• Alternate CAS: 885-81-4
• PubChem CID: 70170
• NSC Number: 1326

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Acetanilides N-acetylarylamines Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Acetanilide - N-acetylarylamine - Anilide - Phenoxy compound - Nitroaromatic compound - Phenol ether - N-arylamide - Alkyl aryl ether - Acetamide - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic zwitterion - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 224.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 224.08 Da
• Monoisotopic Mass: 224.08 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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