2-bromo-1-phenylpentan-1-one

• ChemBase ID: 162929
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: c1cccc(c1)C(=O)C(CCC)Br
• Canonical SMILES: CCCC(C(=O)c1ccccc1)Br
• 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
• InChIKey: XOQFMNXQYSTQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-phenylpentan-1-one
• IUPAC Traditional name: 2-bromo-1-phenylpentan-1-one
• Synonyms: 2-Bromo-1-phenylpentan-1-one; 2-Bromovalerophenone; α-Bromovalerophenone

Database IDs

• CAS Number: 49851-31-2
• PubChem SID: 162257064
• PubChem CID: 10705254

CALCULATED PROPERTIES

• Acid pKa: 16.416323
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7895877
• LogD (pH = 7.4): 3.7895877
• Log P: 3.7895877
• Molar Refractivity: 57.8164 cm^3
• Polarizability: 22.2297 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B689020

Valerophenone (V091450) derivative.