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

• ChemBase ID: 232684
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C(=O)(CC(=O)C)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)CC(=O)C
• InChI: InChI=1S/C10H9BrO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
• InChIKey: GIKXMINIUUFRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4023-81-8
• MDL Number: MFCD04619579
• PubChem SID: 164288594
• PubChem CID: 432653

CALCULATED PROPERTIES

• Acid pKa: 8.943779
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5213437
• LogD (pH = 7.4): 2.5092657
• Log P: 2.5214999
• Molar Refractivity: 53.9788 cm^3
• Polarizability: 20.650362 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%