4-Acetoxy-3'-bromobenzophenone - ≥90% , CAS No.890099-46-4

CAS: 890099-46-4 Cat. No.: A986563 分子式: C₁₅H₁₁BrO₃ 分子量: 319.154 PubChem CID: 24723005

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

仕様と純度

≥90%

保管条件

Room temperature

純度

≥90%

名前と識別子

• カノニカル・スマイル: CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br
• IUPAC Name: [4-(3-bromobenzoyl)phenyl] acetate
• InChIKey: RTEQVISIZXTINW-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrO3/c1-10(17)19-14-7-5-11(6-8-14)15(18)12-3-2-4-13(16)9-12/h2-9H,1H3
• 異性体SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br
• PubChem CID: 24723005
• 分子量: 319.154

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenol ester - Phenoxy compound - Benzoyl - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 319.150 g/mol
• XLogP3: 3.600
• 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: 334.000
• 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