N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide - ≥98% , CAS No.301306-98-9

CAS: 301306-98-9 Cat. No.: N1021940 Molecular Weight: 269.290

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)OCCO3
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
• InChIKey: KMRRJSRKNNMCST-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO3/c1-11-2-4-12(5-3-11)16(18)17-13-6-7-14-15(10-13)20-9-8-19-14/h2-7,10H,8-9H2,1H3,(H,17,18)
• Molecular Weight: 269.290

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: p-Toluamides Benzamides Benzoyl derivatives Alkyl aryl ethers Para dioxins Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzamide - Benzoic acid or derivatives - Toluamide - P-toluamide - Benzoyl - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Para-dioxin - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - 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: 269.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 269.105 Da
• Monoisotopic Mass: 269.105 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 339.000
• 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