ethyl 2-(2,6-dibromo-4-formylphenoxy)acetate

• ChemBase ID: 84079
• Molecular Formular: C11H10Br2O4
• Molecular Mass: 366.0027
• Monoisotopic Mass: 363.8945828
• SMILES: O(c1c(cc(cc1Br)C=O)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1c(Br)cc(cc1Br)C=O
• InChI: InChI=1S/C11H10Br2O4/c1-2-16-10(15)6-17-11-8(12)3-7(5-14)4-9(11)13/h3-5H,2,6H2,1H3
• InChIKey: CNUPDZSQOBIKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,6-dibromo-4-formylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(2,6-dibromo-4-formylphenoxy)acetate
• Synonyms: ethyl 2-(2,6-dibromo-4-formylphenoxy)acetate

Database IDs

• MDL Number: MFCD00098472
• PubChem SID: 162071195
• PubChem CID: 2781413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0462675
• LogD (pH = 7.4): 3.0462675
• Log P: 3.0462675
• Molar Refractivity: 69.9531 cm^3
• Polarizability: 27.075026 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true