2-bromo-N-(1-phenylethyl)acetamide

• ChemBase ID: 56107
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(C(=O)NC(c1ccccc1)C)Br
• Canonical SMILES: BrCC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C10H12BrNO/c1-8(12-10(13)7-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
• InChIKey: RNCXLSVGMXDLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(1-phenylethyl)acetamide
• Synonyms: 2-Bromo-N-(1-phenylethyl)acetamide

Database IDs

• CAS Number: 70110-38-2
• MDL Number: MFCD05624926
• PubChem SID: 162060870
• PubChem CID: 10776520

CALCULATED PROPERTIES

• Acid pKa: 13.0641
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.057275
• LogD (pH = 7.4): 2.057274
• Log P: 2.057275
• Molar Refractivity: 56.1307 cm^3
• Polarizability: 21.587778 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