5-bromopentan-2-one

• ChemBase ID: 70318
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: CC(=O)CCCBr
• Canonical SMILES: BrCCCC(=O)C
• InChI: InChI=1S/C5H9BrO/c1-5(7)3-2-4-6/h2-4H2,1H3
• InChIKey: HTKABMPGOHRVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentan-2-one
• IUPAC Traditional name: 5-bromopentan-2-one
• Synonyms: 5-Bromopentan-2-one; 5-Bromo-pentan-2-one

Database IDs

• CAS Number: 3884-71-7
• MDL Number: MFCD00051425
• PubChem SID: 162036041
• PubChem CID: 77493

CALCULATED PROPERTIES

• Acid pKa: 19.489517
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3547928
• LogD (pH = 7.4): 1.3547928
• Log P: 1.3547928
• Molar Refractivity: 33.3859 cm^3
• Polarizability: 12.839972 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.853

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%