3-Bromo-4,5-dichlorobenzoic acid - ≥95% , CAS No.791137-25-2

CAS: 791137-25-2 Cat. No.: B954759 Summenformel: C₇H₃BrCl₂O₂ Molekulargewicht: 269.900

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=C(C=C(C(=C1Cl)Cl)Br)C(=O)O
• IUPAC Name: 3-bromo-4,5-dichlorobenzoic acid
• InChIKey: DNBQQKJUGWWBLT-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrCl2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• Molekulargewicht: 269.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acids
          • Ebene6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Halobenzoic acids 4-halobenzoic acids 3-halobenzoic acids Dichlorobenzenes Benzoyl derivatives Bromobenzenes Aryl chlorides Aryl bromides Carboxylic acids Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,4-dichlorobenzoic acid - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 269.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 267.869 Da
• Monoisotopic Mass: 267.869 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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