2-(3-bromophenoxy)-N-methylacetamide

• ChemBase ID: 259101
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(NC)COc1cc(Br)ccc1
• Canonical SMILES: CNC(=O)COc1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO2/c1-11-9(12)6-13-8-4-2-3-7(10)5-8/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: ZVDDWTWTRWUHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)-N-methylacetamide
• IUPAC Traditional name: 2-(3-bromophenoxy)-N-methylacetamide
• Synonyms: 2-(3-bromophenoxy)-N-methylacetamide

Database IDs

• MDL Number: MFCD09938982
• PubChem SID: 164315011
• PubChem CID: 8886231

CALCULATED PROPERTIES

• Acid pKa: 14.057494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.479044
• LogD (pH = 7.4): 1.4790438
• Log P: 1.479044
• Molar Refractivity: 52.9475 cm^3
• Polarizability: 20.611992 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%