2-chloro-N-((2-(methoxymethyl)phenyl)methyl)acetamide - ≥95% , CAS No.1183436-64-7

CAS: 1183436-64-7 Cat. No.: C946770 Molecular Weight: 227.68 EC Number: 979-469-7 PubChem CID: 50989296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COCC1=CC=CC=C1CNC(=O)CCl
• IUPAC Name: 2-chloro-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
• InChIKey: SNYNSSORCDDMTN-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClNO2/c1-15-8-10-5-3-2-4-9(10)7-13-11(14)6-12/h2-5H,6-8H2,1H3,(H,13,14)
• PubChem CID: 50989296
• Molecular Weight: 227.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Chloroacetamides Secondary carboxylic acid amides Dialkyl ethers Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 227.690 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 227.071 Da
• Monoisotopic Mass: 227.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• 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