4-[2-(2-chlorophenyl)-2-oxoethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 231244
• Molecular Formular: C16H13ClO4
• Molecular Mass: 304.72502
• Monoisotopic Mass: 304.05023658
• SMILES: c1(C(=O)COc2c(cc(C=O)cc2)OC)c(Cl)cccc1
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H13ClO4/c1-20-16-8-11(9-18)6-7-15(16)21-10-14(19)12-4-2-3-5-13(12)17/h2-9H,10H2,1H3
• InChIKey: SSNYMFKOBZXFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961093
• PubChem SID: 164287154
• PubChem CID: 2376440

CALCULATED PROPERTIES

• Acid pKa: 16.124594
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2066727
• LogD (pH = 7.4): 3.2066727
• Log P: 3.2066727
• Molar Refractivity: 80.2749 cm^3
• Polarizability: 30.652994 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%