2-(2,4-Dichlorophenoxy)benzoic acid - ≥97% , CAS No.86308-86-3

CAS: 86308-86-3 Cat. No.: D1027556 Formule: C₁₃H₈Cl₂O₃ Poids moléculaire: 283.100

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C1=CC=C(C(=C1)C(=O)O)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 2-(2,4-dichlorophenoxy)benzoic acid
• InChIKey: IQJCZFBHCZXULX-UHFFFAOYSA-N
• INCHI: 1S/C13H8Cl2O3/c14-8-5-6-12(10(15)7-8)18-11-4-2-1-3-9(11)13(16)17/h1-7H,(H,16,17)
• Poids moléculaire: 283.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Dichlorobenzenes Benzoyl derivatives Aryl chlorides Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - 1,3-dichlorobenzene - Phenol ether - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Ether - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 283.100 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 281.985 Da
• Monoisotopic Mass: 281.985 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• 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