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

• ChemBase ID: 260598
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCc1ccc(cc1)COCC)CCl
• Canonical SMILES: CCOCc1ccc(cc1)CNC(=O)CCl
• InChI: InChI=1S/C12H16ClNO2/c1-2-16-9-11-5-3-10(4-6-11)8-14-12(15)7-13/h3-6H,2,7-9H2,1H3,(H,14,15)
• InChIKey: BOYDSFIYQPGAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483134
• PubChem SID: 164316508
• PubChem CID: 52908103

CALCULATED PROPERTIES

• Acid pKa: 13.143094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6877893
• LogD (pH = 7.4): 1.6877886
• Log P: 1.6877893
• Molar Refractivity: 65.0441 cm^3
• Polarizability: 25.101664 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%