2-(3-hydroxyphenoxy)-N-methylacetamide

• ChemBase ID: 245647
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(NC)COc1cc(O)ccc1
• Canonical SMILES: CNC(=O)COc1cccc(c1)O
• InChI: InChI=1S/C9H11NO3/c1-10-9(12)6-13-8-4-2-3-7(11)5-8/h2-5,11H,6H2,1H3,(H,10,12)
• InChIKey: YYLMJPXVQQEDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenoxy)-N-methylacetamide
• IUPAC Traditional name: 2-(3-hydroxyphenoxy)-N-methylacetamide
• Synonyms: 2-(3-hydroxyphenoxy)-N-methylacetamide

Database IDs

• MDL Number: MFCD11181968
• PubChem SID: 164301557
• PubChem CID: 21536209

CALCULATED PROPERTIES

• Acid pKa: 9.4721155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40667996
• LogD (pH = 7.4): 0.4030855
• Log P: 0.406726
• Molar Refractivity: 47.3056 cm^3
• Polarizability: 18.367348 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%