4-(4-Acetylphenoxy)benzoic acid - ≥95% , CAS No.1274135-82-8

CAS: 1274135-82-8 Cat. No.: A963917 Peso molecular: 256.250 Número EC: 193-666-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(4-acetylphenoxy)benzoic acid
• InChIKey: LHEPPRQWRSYLTB-UHFFFAOYSA-N
• INCHI: 1S/C15H12O4/c1-10(16)11-2-6-13(7-3-11)19-14-8-4-12(5-9-14)15(17)18/h2-9H,1H3,(H,17,18)
• Peso molecular: 256.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Alkyl-phenylketones Diarylethers Benzoic acids Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Diphenylether - Diaryl ether - Acetophenone - Benzoic acid or derivatives - Phenylketone - Benzoic acid - Phenoxy compound - Aryl alkyl ketone - Aryl ketone - Phenol ether - Benzoyl - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 256.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 256.074 Da
• Monoisotopic Mass: 256.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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