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

• ChemBase ID: 248720
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: C(#C)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C#C
• InChI: InChI=1S/C10H8BrNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)
• InChIKey: SDYFXLKHSLLUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18855503
• PubChem SID: 164304630
• PubChem CID: 63680223

CALCULATED PROPERTIES

• Acid pKa: 13.468707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0846305
• LogD (pH = 7.4): 2.0846303
• Log P: 2.0846305
• Molar Refractivity: 53.83 cm^3
• Polarizability: 20.499313 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%