3,4-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide , CAS No.2066150

CAS: 2066150 Cat. No.: D965531 Molecular Weight: 324.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: 3,4-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• InChIKey: VYYLAABGYUJDPD-UHFFFAOYSA-N
• INCHI: 1S/C15H11Cl2NO3/c16-11-3-1-9(7-12(11)17)15(19)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19)
• Molecular Weight: 324.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzo-1,4-dioxanes 3-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Para dioxins Aryl chlorides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,2-dichlorobenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Para-dioxin - Aryl chloride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of 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: 324.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 323.012 Da
• Monoisotopic Mass: 323.012 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 382.000
• 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