2-bromo-N-[3-(prop-2-en-1-yloxy)phenyl]acetamide

• ChemBase ID: 32290
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: C(=O)(Nc1cc(OCC=C)ccc1)CBr
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C11H12BrNO2/c1-2-6-15-10-5-3-4-9(7-10)13-11(14)8-12/h2-5,7H,1,6,8H2,(H,13,14)
• InChIKey: NUDZUIHTHYJTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(prop-2-en-1-yloxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3-(prop-2-en-1-yloxy)phenyl]acetamide
• Synonyms: N-[3-(Allyloxy)phenyl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD12026572
• PubChem SID: 160995597
• PubChem CID: 46736622

CALCULATED PROPERTIES

• Acid pKa: 13.293191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5073738
• LogD (pH = 7.4): 2.5073733
• Log P: 2.5073738
• Molar Refractivity: 64.2836 cm^3
• Polarizability: 23.886105 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false