2-(3-methoxyphenyl)acetaldehyde

• ChemBase ID: 813113
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(C=O)c1cc(ccc1)OC
• Canonical SMILES: O=CCc1cccc(c1)OC
• InChI: InChI=1S/C9H10O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,6-7H,5H2,1H3
• InChIKey: DELKCHMCSIXEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)acetaldehyde
• IUPAC Traditional name: 2-(3-methoxyphenyl)acetaldehyde
• Synonyms: (3-METHOXYPHENYL)ACETALDEHYDE

Database IDs

• CAS Number: 65292-99-1

CALCULATED PROPERTIES

• Acid pKa: 14.622376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2947066
• LogD (pH = 7.4): 1.2947066
• Log P: 1.2947066
• Molar Refractivity: 42.9034 cm^3
• Polarizability: 16.595802 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%