N-[4-(2-bromoacetyl)phenyl]acetamide

• ChemBase ID: 73880
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: N(c1ccc(cc1)C(=O)CBr)C(=O)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H10BrNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: BDOHURFEYYDIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-bromoacetyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(2-bromoacetyl)phenyl]acetamide
• Synonyms: N-[4-(2-Bromoacetyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD00728749
• PubChem SID: 162038799
• PubChem CID: 12364739

CALCULATED PROPERTIES

• Acid pKa: 13.767684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4914428
• LogD (pH = 7.4): 1.4914426
• Log P: 1.4914428
• Molar Refractivity: 59.0605 cm^3
• Polarizability: 21.720976 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%