4-Chloro-N-(naphthalen-2-YL)-3-nitrobenzamide - ≥98% , CAS No.330818-10-5

CAS: 330818-10-5 Cat. No.: C967853 Molecular Weight: 326.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-N-naphthalen-2-yl-3-nitrobenzamide
• InChIKey: MDCTWISLGRZRRH-UHFFFAOYSA-N
• INCHI: 1S/C17H11ClN2O3/c18-15-8-6-13(10-16(15)20(22)23)17(21)19-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,19,21)
• Molecular Weight: 326.700

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 Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzamide - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - 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: 326.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 326.046 Da
• Monoisotopic Mass: 326.046 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 454.000
• 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