methyl 4-(4-bromophenyl)-4-oxobutanoate

• ChemBase ID: 239947
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: C(=O)(c1ccc(cc1)Br)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
• InChIKey: NSIXBKXISVRTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-bromophenyl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(4-bromophenyl)-4-oxobutanoate
• Synonyms: methyl 4-(4-bromophenyl)-4-oxobutanoate

Database IDs

• MDL Number: MFCD03090515
• PubChem SID: 164295857
• PubChem CID: 838865

CALCULATED PROPERTIES

• Acid pKa: 13.573349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2704027
• LogD (pH = 7.4): 2.2704024
• Log P: 2.2704027
• Molar Refractivity: 59.746 cm^3
• Polarizability: 23.227455 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.668

Product Information

• Purity: 95%