2-chloro-N-(2-methoxy-4-nitrophenyl)acetamide - ≥95% , CAS No.67291-72-9

CAS: 67291-72-9 Cat. No.: C1357574 Molecular Weight: 244.64 PubChem CID: 4257454

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CCl
• IUPAC Name: 2-chloro-N-(2-methoxy-4-nitrophenyl)acetamide
• InChIKey: JPMQDDKJZPKLFD-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN2O4/c1-16-8-4-6(12(14)15)2-3-7(8)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
• Isomeric SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CCl
• PubChem CID: 4257454
• Molecular Weight: 244.64

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: Anilides Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds N-arylamides Methoxybenzenes Alkyl aryl ethers Chloroacetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic zwitterions Alkyl chlorides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Alkyl aryl ether - Chloroacetamide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic salt - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Alkyl halide - 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: 244.630 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 244.025 Da
• Monoisotopic Mass: 244.025 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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