2-chloro-N-(2,5-diethoxyphenyl)acetamide

• ChemBase ID: 30387
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: c1(NC(=O)CCl)cc(ccc1OCC)OCC
• Canonical SMILES: CCOc1ccc(c(c1)NC(=O)CCl)OCC
• InChI: InChI=1S/C12H16ClNO3/c1-3-16-9-5-6-11(17-4-2)10(7-9)14-12(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: GGIDHBFGJQYHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,5-diethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,5-diethoxyphenyl)acetamide
• Synonyms: 2-chloro-N-(2,5-diethoxyphenyl)acetamide; 2-Chloro-N-(2,5-diethoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03014413
• PubChem SID: 160993694
• PubChem CID: 3363419

CALCULATED PROPERTIES

• Acid pKa: 11.766691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.146573
• LogD (pH = 7.4): 2.1465557
• Log P: 2.1465733
• Molar Refractivity: 68.0978 cm^3
• Polarizability: 25.791101 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.342

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%