2， 3-Dichloro-6-fluorobenzoic acid - ≥98% , CAS No.32890-91-8

CAS: 32890-91-8 Cat. No.: D708964 Peso molecular: 209 Número EC: 681-794-1 PubChem CID: 3864553

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1F)C(=O)O)Cl)Cl
• IUPAC Name: 2,3-dichloro-6-fluorobenzoic acid
• InChIKey: OOQKLNYJVMPYIF-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2FO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,(H,11,12)
• Isómeros SMILES: C1=CC(=C(C(=C1F)C(=O)O)Cl)Cl
• PubChem CID: 3864553
• Peso molecular: 209

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Dichlorobenzenes Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,3-dichlorobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - 1-carboxy-2-haloaromatic compound - 1,2-dichlorobenzene - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 134-136
• Peso molecular: 209.000 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.949 Da
• Monoisotopic Mass: 207.949 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