1,3-dimethyl 2-[(4-bromophenyl)methyl]propanedioate

• ChemBase ID: 86988
• Molecular Formular: C12H13BrO4
• Molecular Mass: 301.13322
• Monoisotopic Mass: 299.9997209
• SMILES: O(C(=O)C(C(=O)OC)Cc1ccc(cc1)Br)C
• Canonical SMILES: COC(=O)C(C(=O)OC)Cc1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
• InChIKey: SUQDBBQKILPQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(4-bromophenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(4-bromophenyl)methyl]propanedioate
• Synonyms: Dimethyl 2-(4-bromobenzyl)malonate

Database IDs

• MDL Number: MFCD02090596
• PubChem SID: 162074104
• PubChem CID: 2801290

CALCULATED PROPERTIES

• Acid pKa: 8.102519
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8497078
• LogD (pH = 7.4): 2.7728758
• Log P: 2.8507824
• Molar Refractivity: 65.4193 cm^3
• Polarizability: 25.82268 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant