N-[(4-Chlorophenyl)-(2-hydroxynaphthalen-1-yl)-methyl]-acetamide - ≥95% , CAS No.332174-65-9

CAS: 332174-65-9 Cat. No.: N947065 Molecular Weight: 325.800

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(C1=CC=C(C=C1)Cl)C2=C(C=CC3=CC=CC=C32)O
• IUPAC Name: N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
• InChIKey: BZGPUGFEIZUZQJ-UHFFFAOYSA-N
• INCHI: 1S/C19H16ClNO2/c1-12(22)21-19(14-6-9-15(20)10-7-14)18-16-5-3-2-4-13(16)8-11-17(18)23/h2-11,19,23H,1H3,(H,21,22)
• Molecular Weight: 325.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Acetamides Secondary carboxylic acid amides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 325.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 325.087 Da
• Monoisotopic Mass: 325.087 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 408.000
• 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