2-chloro-N-(2-phenoxyethyl)acetamide

• ChemBase ID: 16581
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(OCCNC(=O)CCl)ccccc1
• Canonical SMILES: ClCC(=O)NCCOc1ccccc1
• InChI: InChI=1S/C10H12ClNO2/c11-8-10(13)12-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: KHBCOAPBKVRSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-phenoxyethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-phenoxyethyl)acetamide
• Synonyms: 2-Chloro-N-(2-phenoxy-ethyl)-acetamide; 2-chloro-N-(2-phenoxyethyl)acetamide

Database IDs

• MDL Number: MFCD02366631
• PubChem SID: 160979888
• PubChem CID: 2317154

CALCULATED PROPERTIES

• Acid pKa: 12.953721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3747811
• LogD (pH = 7.4): 1.37478
• Log P: 1.3747811
• Molar Refractivity: 54.668 cm^3
• Polarizability: 21.428122 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Partition Coefficient: 1.543
• Hydrophobicity(logP): 1.765

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%