9-(4-Hydroxyphenyl)-2-methoxy-1H-phenalen-1-one - ≥98% , CAS No.204134-70-3

CAS: 204134-70-3 Cat. No.: H1290471 Molecular Weight: 302.3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC=C(C=C4)O)C1=O
• IUPAC Name: 9-(4-hydroxyphenyl)-2-methoxyphenalen-1-one
• InChIKey: PXMSSFOVGYLJLV-UHFFFAOYSA-N
• INCHI: 1S/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3
• Molecular Weight: 302.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Phenalenones Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - Phenalen-1-one - Phenalen - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• 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: 302.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 302.094 Da
• Monoisotopic Mass: 302.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 489.000
• 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