2-Amino-3-chloroacetophenone hydrochloride - ≥97% , CAS No.51084-83-4

CAS: 51084-83-4 Cat. No.: A708438 Molecular Weight: 206.07 EC Number: 692-227-2 PubChem CID: 3026271

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)C(=O)CN.Cl
• IUPAC Name: 2-amino-1-(3-chlorophenyl)ethanone;hydrochloride
• InChIKey: ORPJIXJTXWDVRY-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4H,5,10H2;1H
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)C(=O)CN.Cl
• PubChem CID: 3026271
• Molecular Weight: 206.07

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: Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Alpha-amino ketones Organochlorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-aminoketone - Organochloride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Primary amine - Hydrochloride - 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

• Sensitivity: moisture sensitive
• Molecular Weight: 206.070 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 205.006 Da
• Monoisotopic Mass: 205.006 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• 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: 2

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