6-bromohexan-2-one

• ChemBase ID: 162900
• Molecular Formular: C6H11BrO
• Molecular Mass: 179.05494
• Monoisotopic Mass: 177.99932697
• SMILES: CC(=O)CCCCBr
• Canonical SMILES: BrCCCCC(=O)C
• InChI: InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
• InChIKey: CZGOECYPTLSLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromohexan-2-one
• IUPAC Traditional name: 2-hexanone, 6-bromo-
• Synonyms: 1-Bromo-5-hexanone; 5-Oxohexyl Bromide; 6-Bromo-2-hexanone; 6-BroMohexan-2-one

Database IDs

• CAS Number: 10226-29-6
• PubChem SID: 162257035
• PubChem CID: 25061

CALCULATED PROPERTIES

• Acid pKa: 19.643095
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7993615
• LogD (pH = 7.4): 1.7993615
• Log P: 1.7993615
• Molar Refractivity: 37.9869 cm^3
• Polarizability: 14.634603 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil

Product Information

• Purity: 97%