2-bromopentan-3-one

• ChemBase ID: 261274
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: C(=O)(C(Br)C)CC
• Canonical SMILES: CCC(=O)C(Br)C
• InChI: InChI=1S/C5H9BrO/c1-3-5(7)4(2)6/h4H,3H2,1-2H3
• InChIKey: VUDTYIUNUSPULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopentan-3-one
• IUPAC Traditional name: 2-bromopentan-3-one
• Synonyms: 2-bromopentan-3-one

Database IDs

• MDL Number: MFCD11036312
• PubChem SID: 164317184
• PubChem CID: 545092

CALCULATED PROPERTIES

• Acid pKa: 18.143476
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.098419
• LogD (pH = 7.4): 2.098419
• Log P: 2.098419
• Molar Refractivity: 33.0523 cm^3
• Polarizability: 12.845188 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%