6-Methoxy-2-phenyl-3，4-dihydronaphthalen-1(2H)-one - ≥97% , CAS No.1769-84-2

CAS: 1769-84-2 Cat. No.: M725020 Molecular Weight: 252.31 PubChem CID: 10753311

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=O)C(CC2)C3=CC=CC=C3
• IUPAC Name: 6-methoxy-2-phenyl-3,4-dihydro-2H-naphthalen-1-one
• InChIKey: XSTDIWNKASNIET-UHFFFAOYSA-N
• INCHI: 1S/C17H16O2/c1-19-14-8-10-16-13(11-14)7-9-15(17(16)18)12-5-3-2-4-6-12/h2-6,8,10-11,15H,7,9H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)C(=O)C(CC2)C3=CC=CC=C3
• Alternate CAS: 1769-84-2
• PubChem CID: 10753311
• Molecular Weight: 252.31

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: Tetralins Aryl alkyl ketones Anisoles Alkyl aryl ethers Benzene and substituted derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - Tetralin - Aryl alkyl ketone - Aryl ketone - Phenol ether - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ketone - Ether - 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: 252.310 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.115 Da
• Monoisotopic Mass: 252.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1