2-(4-chloro-2-formylphenoxy)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 279987
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: c1(c(OCC(=O)NCCOC)ccc(c1)Cl)C=O
• Canonical SMILES: COCCNC(=O)COc1ccc(cc1C=O)Cl
• InChI: InChI=1S/C12H14ClNO4/c1-17-5-4-14-12(16)8-18-11-3-2-10(13)6-9(11)7-15/h2-3,6-7H,4-5,8H2,1H3,(H,14,16)
• InChIKey: FSZLFVFLVHDPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-formylphenoxy)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-(4-chloro-2-formylphenoxy)-N-(2-methoxyethyl)acetamide
• Synonyms: 2-(4-chloro-2-formylphenoxy)-N-(2-methoxyethyl)acetamide

Database IDs

• MDL Number: MFCD08445158
• PubChem SID: 164335897
• PubChem CID: 16228576

CALCULATED PROPERTIES

• Acid pKa: 13.80232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9798628
• LogD (pH = 7.4): 0.9798627
• Log P: 0.9798628
• Molar Refractivity: 67.757 cm^3
• Polarizability: 25.967634 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%