structure of 6-Bromo-2,2-dimethylchroman-4-one

6-Bromo-2,2-dimethylchroman-4-one

CAS No.: 99853-21-1
M. Wt: 255.108
M. Fa: C11H11BrO2
InChI Key: KMLKUNVLSWKFLA-UHFFFAOYSA-N
Appearance: Yellow Solid

Names and Identifiers of 6-Bromo-2,2-dimethylchroman-4-one

CAS Number

99853-21-1

MDL Number

MFCD12068434

IUPAC Name

6-bromo-2,2-dimethyl-3H-chromen-4-one

InChI

InChI=1S/C11H11BrO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6H2,1-2H3

InChIKey

KMLKUNVLSWKFLA-UHFFFAOYSA-N

Canonical SMILES

CC1(CC(=O)C2=C(O1)C=CC(=C2)Br)C

UNSPSC Code

12352100

Physical and chemical properties of 6-Bromo-2,2-dimethylchroman-4-one

Boiling Point

332.7±42.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

253.994232

Flash Point

155.0±27.9 °C

Index of Refraction

1.554

LogP

4.20

Melting Point

105-106℃

Molecular Formula

C11H11BrO2

Molecular Weight

255.108

PSA

26.30000

Storage condition

2-8°C

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 6-Bromo-2,2-dimethylchroman-4-one

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 6-Bromo-2,2-dimethylchroman-4-one

6-Bromo-2,2-dimethylchroman-4-one has several potential applications:

  • Pharmaceutical Intermediates: It serves as a precursor for synthesizing various biologically active compounds.
  • Research Tool: Used in studies investigating the structure-activity relationship of chroman derivatives.
  • Chemical Synthesis: Its reactivity allows it to be utilized in various organic synthesis pathways, particularly in creating more complex molecules.

Interaction Studies of 6-Bromo-2,2-dimethylchroman-4-one

Interaction studies involving 6-bromo-2,2-dimethylchroman-4-one focus on its binding affinity with biological targets:

  • Enzyme Inhibition: Research indicates potential interactions with enzymes involved in metabolic pathways, which could lead to therapeutic applications.
  • Receptor Binding Studies: Investigations into its effects on specific receptors may reveal its role in modulating biological responses.

These studies are crucial for understanding how this compound can be utilized in drug development and therapeutic interventions.

Physical sample testing spectrum (NMR) of 6-Bromo-2,2-dimethylchroman-4-one

Physical sample testing spectrum (NMR) of 6-Bromo-2,2-dimethylchroman-4-one

Retrosynthesis analysis of 6-Bromo-2,2-dimethylchroman-4-one

  • Route#1

    Cas:1927-95-3
    Cas:99853-21-1

  • Route#2

    Cas:123-75-1
    Cas:1450-75-5
    Cas:99853-21-1

  • Route#3

    Cas:110-89-4
    Cas:1450-75-5
    Cas:99853-21-1