4-(2-oxo-2-phenylethoxy)benzaldehyde

• ChemBase ID: 28220
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: C(=O)(COc1ccc(C=O)cc1)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-10-12-6-8-14(9-7-12)18-11-15(17)13-4-2-1-3-5-13/h1-10H,11H2
• InChIKey: DUFOKNRIMNOESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2-phenylethoxy)benzaldehyde
• IUPAC Traditional name: 4-(2-oxo-2-phenylethoxy)benzaldehyde
• Synonyms: 4-(2-Oxo-2-phenylethoxy)benzaldehyde

Database IDs

• CAS Number: 139484-40-5
• MDL Number: MFCD03361596
• PubChem SID: 160991527
• PubChem CID: 2060331

CALCULATED PROPERTIES

• Acid pKa: 16.685015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7602992
• LogD (pH = 7.4): 2.7602992
• Log P: 2.7602992
• Molar Refractivity: 69.0069 cm^3
• Polarizability: 26.223423 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.737

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%