4-Acetylphenyl 4-bromobenzoate - ≥97% , CAS No.305857-90-3

CAS: 305857-90-3 Cat. No.: A1043110 Molecular Weight: 319.150

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)Br
• IUPAC Name: (4-acetylphenyl) 4-bromobenzoate
• InChIKey: IITJYZLHFNVSEN-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrO3/c1-10(17)11-4-8-14(9-5-11)19-15(18)12-2-6-13(16)7-3-12/h2-9H,1H3
• Molecular Weight: 319.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Alkyl-phenylketones Phenol esters Benzoic acid esters 4-halobenzoic acids and derivatives Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Alkyl-phenylketone - Benzoate ester - Phenol ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Acetophenone - Benzoic acid or derivatives - Phenylketone - Phenoxy compound - Benzoyl - Aryl alkyl ketone - Aryl ketone - Bromobenzene - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl bromide - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Chemical and Physical Properties

• Molecular Weight: 319.150 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 317.989 Da
• Monoisotopic Mass: 317.989 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 326.000
• 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