2-(4-methoxyphenyl)acetaldehyde

• ChemBase ID: 813114
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(C=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC=O
• InChI: InChI=1S/C9H10O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,7H,6H2,1H3
• InChIKey: NRIVMXXOUOBRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)acetaldehyde
• Synonyms: 4-METHOXYPHENYLACETALDEHYDE

Database IDs

• CAS Number: 5703-26-4

CALCULATED PROPERTIES

• Acid pKa: 14.88319
• 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: 16.595778 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%