1,5-dibromopentan-3-one

• ChemBase ID: 795845
• Molecular Formular: C5H8Br2O
• Molecular Mass: 243.92442
• Monoisotopic Mass: 241.89418888
• SMILES: C(CC(=O)CCBr)Br
• Canonical SMILES: BrCCC(=O)CCBr
• InChI: InChI=1S/C5H8Br2O/c6-3-1-5(8)2-4-7/h1-4H2
• InChIKey: JVWRMAONKJMECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibromopentan-3-one
• IUPAC Traditional name: 1,5-dibromopentan-3-one
• Synonyms: 1,5-DibroMopentan-3-one

Database IDs

• CAS Number: 140200-76-6

CALCULATED PROPERTIES

• Acid pKa: 18.798681
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0259833
• LogD (pH = 7.4): 2.0259833
• Log P: 2.0259833
• Molar Refractivity: 41.067 cm^3
• Polarizability: 15.922354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%