4-[2-(2-chlorophenoxy)ethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 231462
• Molecular Formular: C16H15ClO4
• Molecular Mass: 306.7409
• Monoisotopic Mass: 306.06588664
• SMILES: c1(c(ccc(c1)C=O)OCCOc1c(Cl)cccc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCOc1ccccc1Cl
• InChI: InChI=1S/C16H15ClO4/c1-19-16-10-12(11-18)6-7-15(16)21-9-8-20-14-5-3-2-4-13(14)17/h2-7,10-11H,8-9H2,1H3
• InChIKey: LDEHQDFYSLSZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenoxy)ethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(2-chlorophenoxy)ethoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[2-(2-Chloro-phenoxy)-ethoxy]-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03970792
• PubChem SID: 164287372
• PubChem CID: 2405860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6185
• LogD (pH = 7.4): 3.6185
• Log P: 3.6185
• Molar Refractivity: 80.9254 cm^3
• Polarizability: 31.27668 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%