2-bromo-N-(2-ethylphenyl)acetamide

• ChemBase ID: 56108
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(C(=O)Nc1ccccc1CC)Br
• Canonical SMILES: BrCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C10H12BrNO/c1-2-8-5-3-4-6-9(8)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: CGIDOBLJVWWXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06149130
• PubChem SID: 162060871
• PubChem CID: 46779158

CALCULATED PROPERTIES

• Acid pKa: 13.754716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8917854
• LogD (pH = 7.4): 2.8917851
• Log P: 2.8917854
• Molar Refractivity: 58.2999 cm^3
• Polarizability: 21.508326 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false