3-bromo-2-chloro-5-fluorobenzoic acid - ≥97% , CAS No.1805210-37-0

CAS: 1805210-37-0 Cat. No.: B678079 Peso molecular: 253.45 Número EC: 965-450-0 PubChem CID: 118797004

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1C(=O)O)Cl)Br)F
• IUPAC Name: 3-bromo-2-chloro-5-fluorobenzoic acid
• InChIKey: VMNPEQJWXAQTPT-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrClFO2/c8-5-2-3(10)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
• PubChem CID: 118797004
• Peso molecular: 253.45

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 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Halogenated fatty acids Fluorobenzenes Chlorobenzenes Bromobenzenes Branched fatty acids Unsaturated fatty acids Vinylogous halides Vinyl fluorides Vinyl chlorides Vinyl bromides Monocarboxylic acids and derivatives Fluoroalkenes Chloroalkenes Bromoalkenes Organooxygen compounds Organofluorides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halogenated fatty acid - Halobenzene - Fluorobenzene - Chlorobenzene - Bromobenzene - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Vinylogous halide - Fluoroalkene - Chloroalkene - Bromoalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl chloride - Vinyl bromide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organochloride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on 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: 253.450 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.899 Da
• Monoisotopic Mass: 251.899 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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