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Synthesis Analysis

The synthesis of brominated organic compounds is a topic of interest in several papers. For instance, the preparation of ozimes from 1,4-bis(bromomagnesio) butane and 5-isoxazolones in a single step with high yield is described, indicating a general method applicable to hindered 5-isoxazolones for synthesizing spiroisoxazolines . Additionally, the synthesis of 1-bromobicyclo[1.1.1]pentane and its solvolysis to form 3-methylenecyclobutanol is discussed, suggesting a propensity for brominated compounds to undergo solvolysis reactions .

Molecular Structure Analysis

The molecular structure of brominated compounds can be complex, as evidenced by the study of tricyclo[2.1.0.0^1,3]pentane, which is formed as an intermediate in the reaction of 1-bromo-2-(chloromethyl)bicyclo[1.1.0]butane with methyllithium . The structure of this compound was elucidated using 13 C NMR spectroscopy, indicating the importance of spectroscopic methods in analyzing the structure of brominated organics.

Chemical Reactions Analysis

Chemical reactions involving brominated compounds are diverse. The phenyl substitution reactions of 3-bromo-2,4-pentanedionate metal complexes catalyzed by palladium (Suzuki coupling reaction) demonstrate the utility of brominated compounds in cross-coupling reactions to yield various substituted products . Furthermore, the synthesis of azoderivatives from pentane-2,4-dione and aryldiazonium salts shows the reactivity of brominated compounds in forming new chemical entities .

Physical and Chemical Properties Analysis

The physical and chemical properties of brominated compounds can be influenced by their molecular structure. For example, the physicochemical and solvatochromic properties of azoderivatives of pentane-2,4-dione were studied, revealing the impact of the para-substituent on the molecule's properties, such as thermal stability and absorption characteristics . This suggests that the physical and chemical properties of "2-Bromo-1-phenyl-pentan-1-one" would also be influenced by its substituents and molecular structure.

Also known as:

49851-31-2, 2-bromo-1-phenylpentan-1-one, 2-bromo-1-phenyl-1-pentanone, 2-bromovalerophenone, 1-pentanone, 2-bromo-1-phenyl-, Bromovalerophenone

Molecular Formula

C11H13BrO

Molecular Weight

241.12

 g/mol

InChI Key

XOQFMNXQYSTQPE-UHFFFAOYSA-N

1

2D Structure

2

Identification

2.1

Computed Descriptors

2.1.1

IUPAC Name

2-bromo-1-phenylpentan-1-one

2.1.2

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InChI

InChI=1S/C11H13BrO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3

2.1.3

InChI Key

XOQFMNXQYSTQPE-UHFFFAOYSA-N

2.1.4

Canonical SMILES

CCCC(C(=O)C1=CC=CC=C1)Br

2.2

Synonyms

2.2.1

Depositor-Supplied Synonyms

1. 49851-31-2

2. 2-bromo-1-phenylpentan-1-one

3. 2-bromo-1-phenyl-1-pentanone

4. 2-bromovalerophenone

5. 1-pentanone, 2-bromo-1-phenyl-

6. Bromovalerophenone

7. Alpha-bromovalerophenone

8. Schembl4935875

9. Dtxsid30443789

10. Akos015966062

11. 879-46-9

12. Ft-0663888

2.3

Create Date

2006-10-25

3

Chemical and Physical Properties

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Molecular Weight 241.12 g/mol Molecular Formula C11H13BrO XLogP33.7Hydrogen Bond Donor Count0Hydrogen Bond Acceptor Count1Rotatable Bond Count4Exact Mass240.01498 g/molMonoisotopic Mass240.01498 g/molTopological Polar Surface Area17.1 ŲHeavy Atom Count13Formal Charge0Complexity162Isotope Atom Count0Defined Atom Stereocenter Count0Undefined Atom Stereocenter Count1Defined Bond Stereocenter Count0Undefined Bond Stereocenter Count0Covalently Bonded Unit Count1