2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]acetamide

• ChemBase ID: 251690
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(NCCOc1ccc(cc1)OCC)CCl
• Canonical SMILES: CCOc1ccc(cc1)OCCNC(=O)CCl
• InChI: InChI=1S/C12H16ClNO3/c1-2-16-10-3-5-11(6-4-10)17-8-7-14-12(15)9-13/h3-6H,2,7-9H2,1H3,(H,14,15)
• InChIKey: JNOIZJTZJSFINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]acetamide

Database IDs

• MDL Number: MFCD08729196
• PubChem SID: 164307600
• PubChem CID: 16226958

CALCULATED PROPERTIES

• Acid pKa: 12.680047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5739179
• LogD (pH = 7.4): 1.5739158
• Log P: 1.5739179
• Molar Refractivity: 65.8798 cm^3
• Polarizability: 25.80233 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%