(4-Chloro-3-nitrophenyl)(piperazin-1-YL)methanone - ≥95% , CAS No.563538-35-2

CAS: 563538-35-2 Cat. No.: C1284594 Molecular Weight: 269.68

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: (4-chloro-3-nitrophenyl)-piperazin-1-ylmethanone
• InChIKey: PINNDARXYRTTFA-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClN3O3/c12-9-2-1-8(7-10(9)15(17)18)11(16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• Molecular Weight: 269.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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 Nitroaromatic compounds Chlorobenzenes Piperazines Aryl chlorides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Dialkylamines Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Nitrobenzene - Benzamide - Benzoyl - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - 1,4-diazinane - Piperazine - Aryl chloride - Tertiary carboxylic acid amide - Tertiary amine - Organic nitro compound - Carboxamide group - C-nitro compound - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxide - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Amine - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 269.680 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 269.057 Da
• Monoisotopic Mass: 269.057 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 328.000
• 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