2-bromo-1-cyclobutylethan-1-one

• ChemBase ID: 236475
• Molecular Formular: C6H9BrO
• Molecular Mass: 177.03906
• Monoisotopic Mass: 175.98367691
• SMILES: C(=O)(C1CCC1)CBr
• Canonical SMILES: BrCC(=O)C1CCC1
• InChI: InChI=1S/C6H9BrO/c7-4-6(8)5-2-1-3-5/h5H,1-4H2
• InChIKey: ODPHLRQTQFMNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-cyclobutylethan-1-one
• IUPAC Traditional name: 2-bromo-1-cyclobutylethanone
• Synonyms: 2-bromo-1-cyclobutylethan-1-one

Database IDs

• MDL Number: MFCD11847541
• PubChem SID: 164292385
• PubChem CID: 11062940

CALCULATED PROPERTIES

• Acid pKa: 17.492485
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0534837
• LogD (pH = 7.4): 2.0534837
• Log P: 2.0534837
• Molar Refractivity: 35.9317 cm^3
• Polarizability: 13.952889 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%