2-bromo-N-[3-(2-methoxyethoxy)phenyl]acetamide

• ChemBase ID: 32325
• Molecular Formular: C11H14BrNO3
• Molecular Mass: 288.13776
• Monoisotopic Mass: 287.01570531
• SMILES: C(=O)(Nc1cc(OCCOC)ccc1)CBr
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C11H14BrNO3/c1-15-5-6-16-10-4-2-3-9(7-10)13-11(14)8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
• InChIKey: FAYLBMGFYVODKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(2-methoxyethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3-(2-methoxyethoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[3-(2-methoxyethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD12026606
• PubChem SID: 160995632
• PubChem CID: 46736648

CALCULATED PROPERTIES

• Acid pKa: 13.294207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7291485
• LogD (pH = 7.4): 1.7291479
• Log P: 1.7291485
• Molar Refractivity: 66.1644 cm^3
• Polarizability: 24.90127 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false