N-Acetyl 2-bromo-5-chloro-4-methylaniline - ≥98% , CAS No.116010-06-1

CAS: 116010-06-1 Cat. No.: N179751 Peso molecular: 262.5 Número EC: 996-229-7

GRADE & PURITY ≥98%

Synonyms

EN300-210911 | DTXSID10450996 | SCHEMBL6582521 | MFCD12546456 | Acetamide, N-(2-bromo-5-chloro-4-methylphenyl)- | N~1~-(2-BROMO-5-CHLORO-4-METHYLPHENYL)ACETAMIDE | 4-acetamido-5-bromo-2-chlorotoluene | AKOS015837974 | AB6369 | A893684 | FT-0706069 | N-(2-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EN300-210911 | DTXSID10450996 | SCHEMBL6582521 | MFCD12546456 | Acetamide, N-(2-bromo-5-chloro-4-methylphenyl)- | N~1~-(2-BROMO-5-CHLORO-4-METHYLPHENYL)ACETAMIDE | 4-acetamido-5-bromo-2-chlorotoluene | AKOS015837974 | AB6369 | A893684 | FT-0706069 | N-(2-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1Cl)NC(=O)C)Br
• IUPAC Name: N-(2-bromo-5-chloro-4-methylphenyl)acetamide
• InChIKey: QIMHWSBYSKKYFR-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrClNO/c1-5-3-7(10)9(4-8(5)11)12-6(2)13/h3-4H,1-2H3,(H,12,13)
• Isómeros SMILES: CC1=CC(=C(C=C1Cl)NC(=O)C)Br
• Peso molecular: 262.5
• Reaxy-Rn: 3267582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3267582&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: M-haloacetanilides N-acetylarylamines Toluenes Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Acetamides Secondary carboxylic acid amides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - M-haloacetanilide - N-acetylarylamine - N-arylamide - Bromobenzene - Toluene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn ortho-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

Propiedades químicas y físicas

• Peso molecular: 262.530 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 260.956 Da
• Monoisotopic Mass: 260.956 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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