2-chloro-N-(3,4-diethoxyphenyl)acetamide

• ChemBase ID: 233714
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: c1c(c(ccc1NC(=O)CCl)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)NC(=O)CCl
• InChI: InChI=1S/C12H16ClNO3/c1-3-16-10-6-5-9(14-12(15)8-13)7-11(10)17-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: MRVUROCJAFSKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-diethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,4-diethoxyphenyl)acetamide
• Synonyms: 2-chloro-N-(3,4-diethoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD04620322
• PubChem SID: 164289624
• PubChem CID: 2492103

CALCULATED PROPERTIES

• Acid pKa: 13.57214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1465733
• LogD (pH = 7.4): 2.146573
• Log P: 2.1465733
• Molar Refractivity: 68.0978 cm^3
• Polarizability: 25.79151 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%