2-bromo-N-(3-ethoxyphenyl)acetamide

• ChemBase ID: 32302
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(=O)(Nc1cc(OCC)ccc1)CBr
• Canonical SMILES: CCOc1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C10H12BrNO2/c1-2-14-9-5-3-4-8(6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: CKURHKAZIYRODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-ethoxyphenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3-ethoxyphenyl)acetamide
• Synonyms: 2-Bromo-N-(3-ethoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD12026583
• PubChem SID: 160995609
• PubChem CID: 20317576

CALCULATED PROPERTIES

• Acid pKa: 13.295427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.132932
• LogD (pH = 7.4): 2.1329315
• Log P: 2.132932
• Molar Refractivity: 59.8695 cm^3
• Polarizability: 22.324514 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