2-chloro-N-{[4-(phenoxymethyl)phenyl]methyl}acetamide

• ChemBase ID: 260633
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: C(=O)(NCc1ccc(COc2ccccc2)cc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C16H16ClNO2/c17-10-16(19)18-11-13-6-8-14(9-7-13)12-20-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19)
• InChIKey: ASMBLZNRFAWEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(phenoxymethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(phenoxymethyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[4-(phenoxymethyl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD16488172
• PubChem SID: 164316543
• PubChem CID: 50988905

CALCULATED PROPERTIES

• Acid pKa: 12.8462105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0220065
• LogD (pH = 7.4): 3.022005
• Log P: 3.0220065
• Molar Refractivity: 79.8042 cm^3
• Polarizability: 30.98208 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.25

Product Information

• Purity: 95%