3-Phenyl-1,4-benzodioxine-2-carbaldehyde , CAS No.287933-33-9

CAS: 287933-33-9 Cat. No.: P1042778 Molecular Weight: 238.240

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(OC3=CC=CC=C3O2)C=O
• IUPAC Name: 3-phenyl-1,4-benzodioxine-2-carbaldehyde
• InChIKey: BQFFKKHQXOJXBD-UHFFFAOYSA-N
• INCHI: 1S/C15H10O3/c16-10-14-15(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-10H
• Molecular Weight: 238.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxins
      • Subclass Benzo-p-dioxins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxins
• Subclass: Benzo-p-dioxins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-p-dioxins
• Alternative Parents: Para dioxins Benzene and substituted derivatives Vinylogous esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-p-dioxin - Benzenoid - Para-dioxin - Monocyclic benzene moiety - Vinylogous ester - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-p-dioxins. These are organic compounds containing a benzene ring fused to a 1,4-dioxin 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: 238.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 238.063 Da
• Monoisotopic Mass: 238.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• 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