9-Anthracenecarboxaldehyde - ≥99% , CAS No.642-31-9

CAS: 642-31-9 Cat. No.: A101358 Molecular Weight: 206.24 Beilstein Registry Number: 639167 EC Number: 211-383-0

GRADE & PURITY ≥99%

Synonyms

9-Anthraldehyde

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

The Diels-Alder reaction of 9-anthracenecarboxaldehyde with benzenediazonium-2-carboxylate was studied.

Specifications

Synonyms

9-Anthraldehyde

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184336
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184336
• Canonical Smiles: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=O
• IUPAC Name: anthracene-9-carbaldehyde
• InChIKey: YMNKUHIVVMFOFO-UHFFFAOYSA-N
• INCHI: 1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=O
• WGK Germany: 3
• Molecular Weight: 206.24
• Beilstein: 639167
• Reaxy-Rn: 639167
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639167&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Aryl-aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in toluene.
• Sensitivity: Air sensitive.
• Melt Point(°C): 103-107°C
• Molecular Weight: 206.240 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 206.073 Da
• Monoisotopic Mass: 206.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• 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

References

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