methyl 3-(3-bromophenyl)-2-methyl-3-oxopropanoate

• ChemBase ID: 278064
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: C(C(=O)c1cc(Br)ccc1)(C(=O)OC)C
• Canonical SMILES: COC(=O)C(C(=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C11H11BrO3/c1-7(11(14)15-2)10(13)8-4-3-5-9(12)6-8/h3-7H,1-2H3
• InChIKey: JUYOVOIEOBGHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-bromophenyl)-2-methyl-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(3-bromophenyl)-2-methyl-3-oxopropanoate
• Synonyms: methyl 3-(3-bromophenyl)-2-methyl-3-oxopropanoate

Database IDs

• MDL Number: MFCD16077019
• PubChem SID: 164333974
• PubChem CID: 53621938

CALCULATED PROPERTIES

• Acid pKa: 11.426364
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8807542
• LogD (pH = 7.4): 2.8807142
• Log P: 2.8807547
• Molar Refractivity: 59.7713 cm^3
• Polarizability: 23.226992 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%