2-bromo-1-(oxan-4-yl)ethan-1-one

• ChemBase ID: 240111
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: C(=O)(C1CCOCC1)CBr
• Canonical SMILES: BrCC(=O)C1CCOCC1
• InChI: InChI=1S/C7H11BrO2/c8-5-7(9)6-1-3-10-4-2-6/h6H,1-5H2
• InChIKey: HYZSWXALTGLKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(oxan-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(oxan-4-yl)ethanone
• Synonyms: 2-bromo-1-(oxan-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11656452
• PubChem SID: 164296021
• PubChem CID: 13197225

CALCULATED PROPERTIES

• Acid pKa: 17.377771
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2501247
• LogD (pH = 7.4): 1.2501247
• Log P: 1.2501247
• Molar Refractivity: 42.6822 cm^3
• Polarizability: 16.531977 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%