2-chloro-N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide - ≥95% , CAS No.941055-93-2

CAS: 941055-93-2 Cat. No.: C979387 Molecular Weight: 262.089 PubChem CID: 22110119

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=C(C(=C2)Cl)NC(=O)CCl
• IUPAC Name: 2-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
• InChIKey: QRGBGJCLKIHNHF-UHFFFAOYSA-N
• INCHI: 1S/C10H9Cl2NO3/c11-5-10(14)13-7-4-9-8(3-6(7)12)15-1-2-16-9/h3-4H,1-2,5H2,(H,13,14)
• Isomeric SMILES: C1COC2=C(O1)C=C(C(=C2)Cl)NC(=O)CCl
• PubChem CID: 22110119
• Molecular Weight: 262.089

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: N-arylamides Alkyl aryl ethers Para dioxins Benzenoids Aryl chlorides Chloroacetamides Secondary carboxylic acid amides Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - N-arylamide - Alkyl aryl ether - Aryl chloride - Aryl halide - Para-dioxin - Benzenoid - Chloroacetamide - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Ether - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Alkyl chloride - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 262.089 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 260.996 Da
• Monoisotopic Mass: 260.996 Da
• Topological Polar Surface Area: 47.600 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