1-(4-bromophenyl)pentane-1,3-dione

• ChemBase ID: 262303
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C(=O)(CC(=O)CC)c1ccc(cc1)Br
• Canonical SMILES: CCC(=O)CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: LSAXOMJDSBTVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)pentane-1,3-dione
• IUPAC Traditional name: 1-(4-bromophenyl)pentane-1,3-dione
• Synonyms: 1-(4-bromophenyl)pentane-1,3-dione

Database IDs

• MDL Number: MFCD11185177
• PubChem SID: 164318213
• PubChem CID: 40487329

CALCULATED PROPERTIES

• Acid pKa: 8.986672
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2218943
• LogD (pH = 7.4): 3.2109375
• Log P: 3.222036
• Molar Refractivity: 58.6057 cm^3
• Polarizability: 22.465063 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%