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

• ChemBase ID: 231165
• Molecular Formular: C16H12Cl2O4
• Molecular Mass: 339.17008
• Monoisotopic Mass: 338.01126422
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H12Cl2O4/c1-21-16-6-10(8-19)2-5-15(16)22-9-14(20)11-3-4-12(17)13(18)7-11/h2-8H,9H2,1H3
• InChIKey: SSXGTIOMDNDFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03960564
• PubChem SID: 164287075
• PubChem CID: 2374280

CALCULATED PROPERTIES

• Acid pKa: 16.468578
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8107173
• LogD (pH = 7.4): 3.8107173
• Log P: 3.8107173
• Molar Refractivity: 85.0797 cm^3
• Polarizability: 32.58885 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.816

Product Information

• Purity: 95%