2-chloro-N-(3,4,5-trimethoxyphenyl)acetamide - ≥97% , CAS No.39901-45-6

CAS: 39901-45-6 Cat. No.: C1360630 Molecular Weight: 259.69 EC Number: 983-164-4 PubChem CID: 2113306

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)NC(=O)CCl
• IUPAC Name: 2-chloro-N-(3,4,5-trimethoxyphenyl)acetamide
• InChIKey: VSRMXUOEQLPQSY-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClNO4/c1-15-8-4-7(13-10(14)6-12)5-9(16-2)11(8)17-3/h4-5H,6H2,1-3H3,(H,13,14)
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)NC(=O)CCl
• PubChem CID: 2113306
• Molecular Weight: 259.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Chloroacetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Alkyl chloride - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 259.680 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 259.061 Da
• Monoisotopic Mass: 259.061 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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