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Plain Text Title: 2-Bromo-1-phenylpentan-1-one | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry

2-Bromo-1-phenylpentan-1-one

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

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
  • 49851-31-2
  • 2-bromo-1-phenylpentan-1-one
  • 2-bromo-1-phenyl-1-pentanone
  • 2-bromovalerophenone
  • 1-pentanone, 2-bromo-1-phenyl-
  • Bromovalerophenone
  • Alpha-bromovalerophenone
  • Schembl4935875
  • Dtxsid30443789
  • Akos015966062
  • 879-46-9
  • Ft-0663888
2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

PropertyValue
Molecular Weight241.12 g/mol
Molecular FormulaC11H13BrO
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass240.01498 g/mol
Monoisotopic Mass240.01498 g/mol
Topological Polar Surface Area17.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity162
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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