4'-Bromo-3'-methylacetanilide - ≥98% , CAS No.90914-81-1

CAS: 90914-81-1 Cat. No.: B152342 Molecular Weight: 228.09 Beilstein Registry Number: 12(3)1999

GRADE & PURITY ≥98%

Synonyms

3-methyl-4-bromoacetanilide | 4'-Bromo-3'-methylacetanilide98% | FT-0617824 | 4'-Bromo-3'-methylacetanilide | 4-Bromo-3-Methylacetanilide | ethyl4-(2-(4-cyanophenylamino)pyrimidin-4-ylamino)-3,5-dimethylbenzoate | AS-62252 | B3142 | Maybridge1_005107 | AM

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-methyl-4-bromoacetanilide | 4'-Bromo-3'-methylacetanilide98% | FT-0617824 | 4'-Bromo-3'-methylacetanilide | 4-Bromo-3-Methylacetanilide | ethyl4-(2-(4-cyanophenylamino)pyrimidin-4-ylamino)-3, 5-dimethylbenzoate | AS-62252 | B3142 | Maybridge1_005107 | AM

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508809130
• Canonical Smiles: CC1=C(C=CC(=C1)NC(=O)C)Br
• IUPAC Name: N-(4-bromo-3-methylphenyl)acetamide
• InChIKey: BYZHUFNLXFFINU-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)
• Isomeric SMILES: CC1=C(C=CC(=C1)NC(=O)C)Br
• Molecular Weight: 228.09
• Beilstein: 12(3)1999
• Reaxy-Rn: 2641261
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2641261&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 Toluenes Bromobenzenes Aryl bromides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - N-acetylarylamine - N-arylamide - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 103 °C
• Molecular Weight: 228.090 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 226.995 Da
• Monoisotopic Mass: 226.995 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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