3,4-Dichloro-N-(2-naphthyl)benzamide , CAS No.28393-99-9

CAS: 28393-99-9 Cat. No.: D933255 Molecular Weight: 316.200 EC Number: 668-683-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)NC(=O)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: 3,4-dichloro-N-naphthalen-2-ylbenzamide
• InChIKey: RJANYEUPZFPQEC-UHFFFAOYSA-N
• INCHI: 1S/C17H11Cl2NO/c18-15-8-6-13(10-16(15)19)17(21)20-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,20,21)
• Molecular Weight: 316.200

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: 4-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - 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: 316.200 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 315.022 Da
• Monoisotopic Mass: 315.022 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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