(4-Chloro-3-nitrophenyl)-1-pyrrolidinylmethanone - ≥97% , CAS No.288154-78-9

CAS: 288154-78-9 Cat. No.: C1040558 PubChem CID: 720702

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: (4-chloro-3-nitrophenyl)-pyrrolidin-1-ylmethanone
• InChIKey: WDBLKANQIMBLDU-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN2O3/c12-9-4-3-8(7-10(9)14(16)17)11(15)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• Isómeros SMILES: C1CCN(C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• CAS alternativo: 288154-78-9
• PubChem CID: 720702

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Nitrobenzenes Benzoyl derivatives N-acylpyrrolidines Nitroaromatic compounds Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - N-acylpyrrolidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 254.670 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 254.046 Da
• Monoisotopic Mass: 254.046 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 312.000
• 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