2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide

• ChemBase ID: 233080
• Molecular Formular: C11H12BrNO4
• Molecular Mass: 302.12128
• Monoisotopic Mass: 300.99496987
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OCC(=O)N
• Canonical SMILES: CCOc1cc(C=O)cc(c1OCC(=O)N)Br
• InChI: InChI=1S/C11H12BrNO4/c1-2-16-9-4-7(5-14)3-8(12)11(9)17-6-10(13)15/h3-5H,2,6H2,1H3,(H2,13,15)
• InChIKey: HPGNIWDIBHPWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide
• IUPAC Traditional name: 2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide
• Synonyms: 2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide

Database IDs

• MDL Number: MFCD02256752
• PubChem SID: 164288990
• PubChem CID: 890458

CALCULATED PROPERTIES

• Acid pKa: 14.177146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1670069
• LogD (pH = 7.4): 1.167007
• Log P: 1.1670069
• Molar Refractivity: 65.8466 cm^3
• Polarizability: 25.148651 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%