N-Acetyl 4-bromo-3,5-dimethylaniline - ≥98% , CAS No.64835-48-9

CAS: 64835-48-9 Cat. No.: N185792 Molecular Weight: 242.1

GRADE & PURITY ≥98%

Synonyms

DTXSID20401176 | BS-28992 | N-(4-bromo-3,5-dimethylphenyl)acetamide | N-(4-bromo-3,5-dimethyl-phenyl)-acetamide | N-ACETYL 4-BROMO-3,5-DIMETHYLANILINE | AKOS005133384 | 4'-BROMO-3',5'-DIMETHYLACETANILIDE | 4-Bromo-3,5-dimethylacetanilide | SCHEMBL850463 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID20401176 | BS-28992 | N-(4-bromo-3, 5-dimethylphenyl)acetamide | N-(4-bromo-3, 5-dimethyl-phenyl)-acetamide | N-ACETYL 4-BROMO-3, 5-DIMETHYLANILINE | AKOS005133384 | 4'-BROMO-3', 5'-DIMETHYLACETANILIDE | 4-Bromo-3, 5-dimethylacetanilide | SCHEMBL850463 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1Br)C)NC(=O)C
• IUPAC Name: N-(4-bromo-3,5-dimethylphenyl)acetamide
• InChIKey: HXXWQYBIQBWFDI-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO/c1-6-4-9(12-8(3)13)5-7(2)10(6)11/h4-5H,1-3H3,(H,12,13)
• Isomeric SMILES: CC1=CC(=CC(=C1Br)C)NC(=O)C
• Molecular Weight: 242.1
• Reaxy-Rn: 2969912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2969912&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 P-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: N-acetylarylamines m-Xylenes Bromobenzenes Aryl bromides Acetamides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - N-acetylarylamine - M-xylene - Xylene - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-substituted with a halogen atom.
• 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: 242.110 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 241.01 Da
• Monoisotopic Mass: 241.01 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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