3-(3-Chloro-4-methylanilino)-1-(2-naphthyl)-1-propanone - ≥95% , CAS No.477334-06-8

CAS: 477334-06-8 Cat. No.: C945891 Molecular Weight: 323.82 EC Number: 651-056-3 PubChem CID: 2060437

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NCCC(=O)C2=CC3=CC=CC=C3C=C2)Cl
• IUPAC Name: 3-(3-chloro-4-methylanilino)-1-naphthalen-2-ylpropan-1-one
• InChIKey: LQXGTYOZRAJOTM-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClNO/c1-14-6-9-18(13-19(14)21)22-11-10-20(23)17-8-7-15-4-2-3-5-16(15)12-17/h2-9,12-13,22H,10-11H2,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)NCCC(=O)C2=CC3=CC=CC=C3C=C2)Cl
• PubChem CID: 2060437
• Molecular Weight: 323.82

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: Phenylalkylamines Aryl alkyl ketones Aniline and substituted anilines Aminotoluenes Secondary alkylarylamines Chlorobenzenes Beta-amino ketones Aryl chlorides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Toluene - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Beta-aminoketone - Ketone - Secondary amine - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - 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: 323.800 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 323.108 Da
• Monoisotopic Mass: 323.108 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 399.000
• 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