3-(4-bromophenyl)-3-methyloxolane-2,5-dione

• ChemBase ID: 241383
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: C1(=O)OC(=O)CC1(c1ccc(cc1)Br)C
• Canonical SMILES: O=C1OC(=O)CC1(C)c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrO3/c1-11(6-9(13)15-10(11)14)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
• InChIKey: CMENROMCGVAVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-3-methyloxolane-2,5-dione
• IUPAC Traditional name: 3-(4-bromophenyl)-3-methyloxolane-2,5-dione
• Synonyms: 3-(4-bromophenyl)-3-methyloxolane-2,5-dione

Database IDs

• MDL Number: MFCD11134358
• PubChem SID: 164297293
• PubChem CID: 43134878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7372463
• LogD (pH = 7.4): 2.7372463
• Log P: 2.7372463
• Molar Refractivity: 57.1249 cm^3
• Polarizability: 22.548153 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%