4'-Bromoacetanilide - ≥98%(GC) , CAS No.103-88-8

CAS: 103-88-8 Cat. No.: B152718 Molecular Weight: 214.06 Beilstein Registry Number: 2208090 EC Number: 203-154-9

GRADE & PURITY ≥98%(GC)

Synonyms

SY049651 | 4/'-Bromoacetanilide | Acetamide, N-(p-bromophenyl)- | NCIOpen2_007075 | p-Bromo-N-acetanilide | AMY24793 | p-Bromoacetanilide | P-BROMOACETANILIDE [MI] | SCHEMBL9674 | N-Acetyl-4-bromoaniline | Z27786822 | AKOS000201828 | NSC 105442 | DTXSID60

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY049651 | 4/'-Bromoacetanilide | Acetamide, N-(p-bromophenyl)- | NCIOpen2_007075 | p-Bromo-N-acetanilide | AMY24793 | p-Bromoacetanilide | P-BROMOACETANILIDE [MI] | SCHEMBL9674 | N-Acetyl-4-bromoaniline | Z27786822 | AKOS000201828 | NSC 105442 | DTXSID60

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180525
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180525
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)Br
• IUPAC Name: N-(4-bromophenyl)acetamide
• InChIKey: MSLICLMCQYQNPK-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)Br
• WGK Germany: 3
• RTECS: AD9625000
• Molecular Weight: 214.06
• Beilstein: 2208090
• Reaxy-Rn: 2208091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208091&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 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 - 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 168 °C
• Molecular Weight: 214.060 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 212.979 Da
• Monoisotopic Mass: 212.979 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• 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: 1

References

1. Hao Wu, Jingkang Wang, Qi Liu, Shuyi Zong, Beiqian Tian, Xin Huang, Ting Wang, Qiuxiang Yin, Hongxun Hao.  (2020)  Influences and the Mechanism of Additives on Intensifying Nucleation and Growth of p-Methylacetanilide.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.9b01325]