1,3-diethyl 2-(4-bromophenyl)propanedioate

• ChemBase ID: 101666
• Molecular Formular: C13H15BrO4
• Molecular Mass: 315.1598
• Monoisotopic Mass: 314.01537096
• SMILES: C(C(=O)OCC)(C(=O)OCC)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)Br)C(=O)OCC
• InChI: InChI=1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
• InChIKey: NEEVEYWBDFTMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-bromophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-bromophenyl)propanedioate
• Synonyms: Diethyl 4-bromophenylmalonate

Database IDs

• CAS Number: 93139-85-6
• MDL Number: MFCD06205062
• PubChem SID: 162088861
• PubChem CID: 10519382

CALCULATED PROPERTIES

• Acid pKa: 12.962044
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1198297
• LogD (pH = 7.4): 3.1198285
• Log P: 3.1198297
• Molar Refractivity: 70.3155 cm^3
• Polarizability: 27.63136 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%