1 2D Structure

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 Formula	C₁₁H₁₃BrO
Molecular Weight	241.12 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	240.01498 g/mol
Monoisotopic Mass	240.01498 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

2-Bromo-1-Phenyl-Pentan-1-One