ethyl 4-(2-bromophenyl)-4-oxobutanoate

• ChemBase ID: 242180
• Molecular Formular: C12H13BrO3
• Molecular Mass: 285.13382
• Monoisotopic Mass: 284.00480628
• SMILES: c1(C(=O)CCC(=O)OCC)c(Br)cccc1
• Canonical SMILES: CCOC(=O)CCC(=O)c1ccccc1Br
• InChI: InChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
• InChIKey: QPQCNUNUTZSKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-bromophenyl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 4-(2-bromophenyl)-4-oxobutanoate
• Synonyms: ethyl 4-(2-bromophenyl)-4-oxobutanoate

Database IDs

• MDL Number: MFCD00672060
• PubChem SID: 164298090
• PubChem CID: 24727311

CALCULATED PROPERTIES

• Acid pKa: 13.191998
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6272106
• LogD (pH = 7.4): 2.62721
• Log P: 2.6272106
• Molar Refractivity: 64.4946 cm^3
• Polarizability: 25.043154 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%