2-(2-chloro-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 234321
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)OCC(=O)N(C)C
• Canonical SMILES: CCOc1cc(C=O)cc(c1OCC(=O)N(C)C)Cl
• InChI: InChI=1S/C13H16ClNO4/c1-4-18-11-6-9(7-16)5-10(14)13(11)19-8-12(17)15(2)3/h5-7H,4,8H2,1-3H3
• InChIKey: AOAPZTFHTBCBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD05270009
• PubChem SID: 164290231
• PubChem CID: 2103130

CALCULATED PROPERTIES

• Acid pKa: 16.64209
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4496511
• LogD (pH = 7.4): 1.4496511
• Log P: 1.4496511
• Molar Refractivity: 72.822 cm^3
• Polarizability: 27.806267 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%