2-(2-bromo-4-chlorophenoxy)acetamide

• ChemBase ID: 262832
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: c1(cc(ccc1OCC(=O)N)Cl)Br
• Canonical SMILES: NC(=O)COc1ccc(cc1Br)Cl
• InChI: InChI=1S/C8H7BrClNO2/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H2,11,12)
• InChIKey: QSZOHTMLLFZIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-chlorophenoxy)acetamide
• IUPAC Traditional name: 2-(2-bromo-4-chlorophenoxy)acetamide
• Synonyms: 2-(2-bromo-4-chlorophenoxy)acetamide

Database IDs

• MDL Number: MFCD01625285
• PubChem SID: 164318742
• PubChem CID: 965264

CALCULATED PROPERTIES

• Acid pKa: 13.512309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8594126
• LogD (pH = 7.4): 1.8594128
• Log P: 1.8594126
• Molar Refractivity: 52.8556 cm^3
• Polarizability: 20.79289 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%