2-bromo-N-[2-(propan-2-yloxy)phenyl]acetamide

• ChemBase ID: 32321
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: N(c1c(OC(C)C)cccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccccc1OC(C)C
• InChI: InChI=1S/C11H14BrNO2/c1-8(2)15-10-6-4-3-5-9(10)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: XZKPWOUOBLAIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(propan-2-yloxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-(2-isopropoxyphenyl)acetamide
• Synonyms: 2-Bromo-N-(2-isopropoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD12026602
• PubChem SID: 160995628
• PubChem CID: 23627084

CALCULATED PROPERTIES

• Acid pKa: 12.123971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.549507
• LogD (pH = 7.4): 2.5494993
• Log P: 2.549507
• Molar Refractivity: 64.2883 cm^3
• Polarizability: 24.139675 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false