Bromobenzarone - ≥95% , CAS No.94729-09-6

CAS: 94729-09-6 Cat. No.: B949863 Fórmula: C₁₇H₁₃BrO₃ Peso molecular: 345.19 PubChem CID: 125230

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)Br

IUPAC Name

(3-bromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

InChIKey

QXZXBNDIHSUZDF-UHFFFAOYSA-N

INCHI

1S/C17H13BrO3/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-13(19)12(18)9-10/h3-9,19H,2H2,1H3

SMILES isoméricas

CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)Br

PubChem CID

125230

Peso molecular

345.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzofurans O-bromophenols Benzoyl derivatives 3-aroylfurans Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Heteroaromatic compounds Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzofuran - 3-aroylfuran - 2-bromophenol - 2-halophenol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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

Propriedades químicas e físicas

• Peso molecular: 345.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 344.005 Da
• Monoisotopic Mass: 344.005 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 386.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 94729-09-6, the molecular formula is C17H13BrO3, and the molecular weight is 345.19 g/mol. InChIKey QXZXBNDIHSUZDF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.