2-(2-formylphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 263474
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(N(C)C)COc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C11H13NO3/c1-12(2)11(14)8-15-10-6-4-3-5-9(10)7-13/h3-7H,8H2,1-2H3
• InChIKey: DGEPAQUIZIHKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formylphenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(2-formylphenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(2-formylphenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD11149390
• PubChem SID: 164319384
• PubChem CID: 14474455

CALCULATED PROPERTIES

• Acid pKa: 16.647923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6464697
• LogD (pH = 7.4): 0.6464697
• Log P: 0.6464697
• Molar Refractivity: 56.8054 cm^3
• Polarizability: 21.48946 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.97

Product Information

• Purity: 95%