Drug Information, Uses, Side Effects, Pharma intermediate Chemistry

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

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

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