2-chloro-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 251649
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCCc1c(OC)cccc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C11H14ClNO2/c1-15-10-5-3-2-4-9(10)6-7-13-11(14)8-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: RSWLLNXPBUJXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2-methoxyphenyl)ethyl]acetamide

Database IDs

• CAS Number: 34162-11-3
• MDL Number: MFCD01733622
• PubChem SID: 164307559
• PubChem CID: 214754

CALCULATED PROPERTIES

• Acid pKa: 13.112457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5861946
• LogD (pH = 7.4): 1.5861938
• Log P: 1.5861946
• Molar Refractivity: 59.9466 cm^3
• Polarizability: 23.258833 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%