2-chloro-N-(2-methoxy-5-nitrophenyl)acetamide - ≥95% , CAS No.58795-63-4

CAS: 58795-63-4 Cat. No.: C1064154 Molecular Weight: 244.64 EC Number: 976-914-7 PubChem CID: 2362603

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CCl
• IUPAC Name: 2-chloro-N-(2-methoxy-5-nitrophenyl)acetamide
• InChIKey: FCDAGNIVHLUJRM-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN2O4/c1-16-8-3-2-6(12(14)15)4-7(8)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
• Isomeric SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CCl
• PubChem CID: 2362603
• 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 zwitterions Organochlorides Alkyl chlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Anilide - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Chloroacetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Alkyl chloride - Organopnictogen compound - Alkyl halide - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic zwitterion - Hydrocarbon derivative - 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: 1.500
• 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