2-Amino-4′-bromoacetophenone hydrochloride - ≥98% , CAS No.5467-72-1

CAS: 5467-72-1 Cat. No.: A136664 Molecular Weight: 250.52 EC Number: 226-778-3 PubChem CID: 2798216

GRADE & PURITY ≥98%

Synonyms

2-amino-1-(4-bromo-phenyl)ethan-1-one hydrochloride | AMY10368 | ROAVTVXTYFSQEA-UHFFFAOYSA-N | A830316 | EN300-235700 | amino-(4'bromo) acetophenone hydrochloride salt | Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride | 2-Amino-4'-bromoacetophenone hy

Storage

Room temperature

Shipped In

Normal

Overview

General description：

2-Amino-4′-bromoacetophenone hydrochloride is an organic building block useful for chemical synthesis.

Specifications

Synonyms

2-amino-1-(4-bromo-phenyl)ethan-1-one hydrochloride | AMY10368 | ROAVTVXTYFSQEA-UHFFFAOYSA-N | A830316 | EN300-235700 | amino-(4'bromo) acetophenone hydrochloride salt | Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride | 2-Amino-4'-bromoacetophenone hy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)CN)Br.Cl
• IUPAC Name: 2-amino-1-(4-bromophenyl)ethanone;hydrochloride
• InChIKey: ROAVTVXTYFSQEA-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)CN)Br.Cl
• WGK Germany: 3
• RTECS: AM5840000
• PubChem CID: 2798216
• Molecular Weight: 250.52

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 Bromobenzenes Aryl bromides Alpha-amino ketones Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-aminoketone - Organic nitrogen compound - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Organic zwitterion - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 280-283°C
• Molecular Weight: 250.520 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 248.956 Da
• Monoisotopic Mass: 248.956 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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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