2-chloro-N-[(3-ethoxyphenyl)methyl]acetamide

• ChemBase ID: 260710
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCc1cc(OCC)ccc1)CCl
• Canonical SMILES: CCOc1cccc(c1)CNC(=O)CCl
• InChI: InChI=1S/C11H14ClNO2/c1-2-15-10-5-3-4-9(6-10)8-13-11(14)7-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: FHZFHAJJOWTUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12762691
• PubChem SID: 164316620
• PubChem CID: 51889866

CALCULATED PROPERTIES

• Acid pKa: 12.926156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6543413
• LogD (pH = 7.4): 1.6543403
• Log P: 1.6543413
• Molar Refractivity: 59.9402 cm^3
• Polarizability: 23.256596 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%