4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 231168
• Molecular Formular: C15H10Cl2O3
• Molecular Mass: 309.1441
• Monoisotopic Mass: 308.00069954
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H10Cl2O3/c16-13-6-3-11(7-14(13)17)15(19)9-20-12-4-1-10(8-18)2-5-12/h1-8H,9H2
• InChIKey: LBWCAJOYAMDPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]benzaldehyde
• Synonyms: 4-[2-(3,4-Dichloro-phenyl)-2-oxo-ethoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD03960565
• PubChem SID: 164287078
• PubChem CID: 2374281

CALCULATED PROPERTIES

• Acid pKa: 16.531567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9683886
• LogD (pH = 7.4): 3.9683886
• Log P: 3.9683886
• Molar Refractivity: 78.6165 cm^3
• Polarizability: 30.040878 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.145

Product Information

• Purity: 95%