N-(4-chlorobenzyl)-2,4-dinitroaniline , CAS No.10268-90-3

CAS: 10268-90-3 Cat. No.: N969632 Peso molecular: 307.69 PubChem CID: 2764963

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2,4-dinitroaniline
• InChIKey: DKZNCUMADHGTIW-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2
• Isómeros SMILES: C1=CC(=CC=C1CNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
• PubChem CID: 2764963
• Peso molecular: 307.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dinitroanilines Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Benzylamines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Benzylamine - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Secondary amine - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 307.690 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 307.036 Da
• Monoisotopic Mass: 307.036 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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