2-(4-formylphenoxy)acetamide

• ChemBase ID: 24582
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(COc1ccc(C=O)cc1)N
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C9H9NO3/c10-9(12)6-13-8-3-1-7(5-11)2-4-8/h1-5H,6H2,(H2,10,12)
• InChIKey: FLPJVCMIKUWSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)acetamide
• IUPAC Traditional name: 2-(4-formylphenoxy)acetamide
• Synonyms: 2-(4-Formylphenoxy)acetamide

Database IDs

• CAS Number: 135857-20-4
• MDL Number: MFCD01050440
• PubChem SID: 160987889
• PubChem CID: 601630

CALCULATED PROPERTIES

• Acid pKa: 15.042502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19911759
• LogD (pH = 7.4): 0.1991176
• Log P: 0.19911759
• Molar Refractivity: 47.012 cm^3
• Polarizability: 17.820704 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.274

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%