4-Acetoxy-4'-iodobenzophenone , CAS No.890099-52-2

CAS: 890099-52-2 Cat. No.: A1253199 Summenformel: C₁₅H₁₁IO₃ Molekulargewicht: 366.16 PubChem CID: 24723009

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)I
• IUPAC Name: [4-(4-iodobenzoyl)phenyl] acetate
• InChIKey: ONTOVLJRCHFHEJ-UHFFFAOYSA-N
• INCHI: 1S/C15H11IO3/c1-10(17)19-14-8-4-12(5-9-14)15(18)11-2-6-13(16)7-3-11/h2-9H,1H3
• Isomere SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)I
• PubChem CID: 24723009
• Molekulargewicht: 366.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Phenoxy compounds Benzoyl derivatives Iodobenzenes Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenol ester - Phenoxy compound - Aryl ketone - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organoiodide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 366.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 365.975 Da
• Monoisotopic Mass: 365.975 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