2-(2-bromo-4,6-dimethylphenoxy)acetamide

• ChemBase ID: 57972
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: c1c(cc(c(c1C)OCC(=O)N)Br)C
• Canonical SMILES: NC(=O)COc1c(C)cc(cc1Br)C
• InChI: InChI=1S/C10H12BrNO2/c1-6-3-7(2)10(8(11)4-6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H2,12,13)
• InChIKey: BQXHCDVNYVJELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,6-dimethylphenoxy)acetamide
• IUPAC Traditional name: 2-(2-bromo-4,6-dimethylphenoxy)acetamide
• Synonyms: 2-(2-Bromo-4,6-dimethylphenoxy)acetamide

Database IDs

• MDL Number: MFCD13187466
• PubChem SID: 162062735
• PubChem CID: 28665475

CALCULATED PROPERTIES

• Acid pKa: 14.70078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2822106
• LogD (pH = 7.4): 2.2822106
• Log P: 2.2822106
• Molar Refractivity: 58.1332 cm^3
• Polarizability: 22.28933 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false