Acedan , CAS No.68520-00-3

CAS: 68520-00-3 Cat. No.: A669852 Molecular Weight: 213.28 PubChem CID: 15333970

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC2C(C=C1)=CC(C(C)=O)=CC=2
• IUPAC Name: 1-[6-(dimethylamino)naphthalen-2-yl]ethanone
• InChIKey: FUVQYVZTQJOEQT-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO/c1-10(16)11-4-5-13-9-14(15(2)3)7-6-12(13)8-11/h4-9H,1-3H3
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C
• PubChem CID: 15333970
• Molecular Weight: 213.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Acetophenones Dialkylarylamines Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Acetophenone - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Aryl alkyl ketone - Ketone - Tertiary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two 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

Chemical and Physical Properties

• Molecular Weight: 213.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 213.115 Da
• Monoisotopic Mass: 213.115 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 261.000
• 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