2-chloro-N-{[3-(2-methoxyethoxy)phenyl]methyl}acetamide

• ChemBase ID: 260668
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(NCc1cc(OCCOC)ccc1)CCl
• Canonical SMILES: COCCOc1cccc(c1)CNC(=O)CCl
• InChI: InChI=1S/C12H16ClNO3/c1-16-5-6-17-11-4-2-3-10(7-11)9-14-12(15)8-13/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
• InChIKey: ABUCMNYYVPWTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[3-(2-methoxyethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[3-(2-methoxyethoxy)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[3-(2-methoxyethoxy)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD18483137
• PubChem SID: 164316578
• PubChem CID: 52908109

CALCULATED PROPERTIES

• Acid pKa: 12.919598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2505579
• LogD (pH = 7.4): 1.2505567
• Log P: 1.2505579
• Molar Refractivity: 66.2351 cm^3
• Polarizability: 25.814535 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%