2-[3-(hydroxymethyl)phenoxy]acetamide

• ChemBase ID: 265302
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(COc1cc(CO)ccc1)N
• Canonical SMILES: OCc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C9H11NO3/c10-9(12)6-13-8-3-1-2-7(4-8)5-11/h1-4,11H,5-6H2,(H2,10,12)
• InChIKey: HGYFQDDMBPQMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)phenoxy]acetamide
• Synonyms: 2-[3-(hydroxymethyl)phenoxy]acetamide

Database IDs

• MDL Number: MFCD04524181
• PubChem SID: 164321212
• PubChem CID: 927388

CALCULATED PROPERTIES

• Acid pKa: 14.80878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2807345
• LogD (pH = 7.4): -0.28073454
• Log P: -0.2807345
• Molar Refractivity: 47.2439 cm^3
• Polarizability: 18.376131 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.482

Product Information

• Purity: 95%