4-Acetoxy-2',4'-dimethoxybenzophenone , CAS No.890100-19-3

CAS: 890100-19-3 Cat. No.: A957465 Summenformel: C₁₇H₁₆O₅ Molekulargewicht: 300.31 PubChem CID: 24723044

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)OC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)OC
• IUPAC Name: [4-(2,4-dimethoxybenzoyl)phenyl] acetate
• InChIKey: MIHCWPIVGPBWIG-UHFFFAOYSA-N
• INCHI: 1S/C17H16O5/c1-11(18)22-13-6-4-12(5-7-13)17(19)15-9-8-14(20-2)10-16(15)21-3/h4-10H,1-3H3
• Isomere SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)OC
• PubChem CID: 24723044
• Molekulargewicht: 300.31

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 Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - M-dimethoxybenzene - Dimethoxybenzene - Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Aryl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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: 300.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 300.1 Da
• Monoisotopic Mass: 300.1 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 387.000
• 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