ethyl 2-(5-bromo-2-formylphenoxy)acetate

• ChemBase ID: 162830
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: c1(ccc(c(c1)OCC(=O)OCC)C=O)Br
• Canonical SMILES: CCOC(=O)COc1cc(Br)ccc1C=O
• InChI: InChI=1S/C11H11BrO4/c1-2-15-11(14)7-16-10-5-9(12)4-3-8(10)6-13/h3-6H,2,7H2,1H3
• InChIKey: OVGQAUDSJKCXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-2-formylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(5-bromo-2-formylphenoxy)acetate
• Synonyms: 2-(5-Bromo-2-formylphenoxy)acetic Acid Ethyl Ester

Database IDs

• CAS Number: 942414-81-5
• PubChem SID: 162256965
• PubChem CID: 10660918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.277515
• LogD (pH = 7.4): 2.277515
• Log P: 2.277515
• Molar Refractivity: 62.3303 cm^3
• Polarizability: 23.984848 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DImethyl Sulfoxide; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B684515

Intermediate in the synthesis of carbamoyl-substituted isoindolone.