2-[4-(benzyloxy)phenyl]acetaldehyde

• ChemBase ID: 176596
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1cc(ccc1CC=O)OCc1ccccc1
• Canonical SMILES: O=CCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2
• InChIKey: FVIRBJOGMPKDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]acetaldehyde
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]acetaldehyde
• Synonyms: 2-(4-Benzyloxyphenyl)acetaldehyde; 4-Benzyloxyphenylacetaldehyde; 4-Phenylmethoxyphenylacetaldehyde; 4-(Phenylmethoxy)-benzeneacetaldehyde

Database IDs

• CAS Number: 40167-10-0
• PubChem SID: 164232506
• PubChem CID: 11413489

CALCULATED PROPERTIES

• Acid pKa: 14.870057
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0191798
• LogD (pH = 7.4): 3.0191796
• Log P: 3.0191798
• Molar Refractivity: 67.516 cm^3
• Polarizability: 26.205427 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: CD3OD; CDCl3
• Apperance: White Solid