2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide

• ChemBase ID: 246937
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCCOc1cc(ccc1)C)CCl
• Canonical SMILES: ClCC(=O)NCCOc1cccc(c1)C
• InChI: InChI=1S/C11H14ClNO2/c1-9-3-2-4-10(7-9)15-6-5-13-11(14)8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
• InChIKey: JPVOISOLKFAYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide

Database IDs

• CAS Number: 50911-71-2
• MDL Number: MFCD06655370
• PubChem SID: 164302847
• PubChem CID: 4961990

CALCULATED PROPERTIES

• Acid pKa: 13.09858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8882025
• LogD (pH = 7.4): 1.8882018
• Log P: 1.8882025
• Molar Refractivity: 59.7092 cm^3
• Polarizability: 23.186594 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%