4-Bromo-3-methylbenzoyl chloride - ≥95% , CAS No.21900-25-4

CAS: 21900-25-4 Cat. No.: B300584 Peso molecular: 233.49 Número EC: 679-156-2

GRADE & PURITY ≥95%

Synonyms

4-bromo-3-methylbenzoyl chloride|21900-25-4|3-methyl-4-bromo benzoyl chloride|4-Bromo-3-Methyl-Benzoyl Chloride|Benzoyl chloride, 4-bromo-3-methyl-|4-BROMO-3-METHYLBENZOYLCHLORIDE|SCHEMBL1707248|3-methyl-4-bromobenzoyl chloride|DTXSID70427386|PVXGJCNXMPLC

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-bromo-3-methylbenzoyl chloride | 21900-25-4 | 3-methyl-4-bromo benzoyl chloride | 4-Bromo-3-Methyl-Benzoyl Chloride | Benzoyl chloride, 4-bromo-3-methyl- | 4-BROMO-3-METHYLBENZOYLCHLORIDE | SCHEMBL1707248 | 3-methyl-4-bromobenzoyl chloride | DTXSID70427386 | PVXGJCNXMPLC

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)C(=O)Cl)Br
• IUPAC Name: 4-bromo-3-methylbenzoyl chloride
• InChIKey: PVXGJCNXMPLCJU-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrClO/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)C(=O)Cl)Br
• Peso molecular: 233.49
• Reaxy-Rn: 2574147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2574147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Toluenes Bromobenzenes Aryl bromides Acyl chlorides Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Acyl halide - Acyl chloride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 233.490 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 231.929 Da
• Monoisotopic Mass: 231.929 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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