2-chloro-N-[2-(3-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 58064
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCCc1cc(OC)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C11H14ClNO2/c1-15-10-4-2-3-9(7-10)5-6-13-11(14)8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
• InChIKey: HPHJTWKPQRPOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[2-(3-methoxyphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD01733621
• PubChem SID: 162062827
• PubChem CID: 214755

CALCULATED PROPERTIES

• Acid pKa: 13.110989
• 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: 23.258705 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.84
• Hydrophobicity(logP): 1.551

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%