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

• ChemBase ID: 260688
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCc1cc(COC)ccc1)CCl
• Canonical SMILES: COCc1cccc(c1)CNC(=O)CCl
• InChI: InChI=1S/C11H14ClNO2/c1-15-8-10-4-2-3-9(5-10)7-13-11(14)6-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: KDLUQLLJSZKKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12819452
• PubChem SID: 164316598
• PubChem CID: 54592498

CALCULATED PROPERTIES

• Acid pKa: 13.048397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3309814
• LogD (pH = 7.4): 1.3309805
• Log P: 1.3309814
• Molar Refractivity: 60.2955 cm^3
• Polarizability: 23.266726 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%