2-(2-methoxyphenoxy)acetaldehyde

• ChemBase ID: 173099
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1ccc(c(c1)OCC=O)OC
• Canonical SMILES: O=CCOc1ccccc1OC
• InChI: InChI=1S/C9H10O3/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-6H,7H2,1H3
• InChIKey: IFXQVNUAEAGXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)acetaldehyde
• IUPAC Traditional name: 2-(2-methoxyphenoxy)acetaldehyde
• Synonyms: (o-Methoxyphenoxy)acetaldehyde; Guaiacoxyacetaldehyde; O-(2-Oxoethyl)guaiacol; 2-(2-Methoxyphenoxy)acetaldehyde

Database IDs

• CAS Number: 18167-91-4
• PubChem SID: 164229009
• PubChem CID: 10261436

CALCULATED PROPERTIES

• Acid pKa: 14.955533
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97727036
• LogD (pH = 7.4): 0.9772703
• Log P: 0.97727036
• Molar Refractivity: 44.1436 cm^3
• Polarizability: 17.287693 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 64-66°C

Safety Information

• Storage Condition: Refrigerator