4-(4-Chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid - ≥97% , CAS No.85633-96-1

CAS: 85633-96-1 Cat. No.: C1064217 Molecular Weight: 271.650 EC Number: 617-730-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)O)C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
• InChIKey: ZDGKTISONWFCDF-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15)
• Molecular Weight: 271.650

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Phenylpropanes Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Phenylpropane - Benzoyl - Nitroaromatic compound - Gamma-keto acid - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Keto acid - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxide - Organochloride - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 271.650 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 271.025 Da
• Monoisotopic Mass: 271.025 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1