2-chloro-6-[(3-methoxyphenyl)methoxy]benzaldehyde

• ChemBase ID: 261030
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(c(OCc2cc(OC)ccc2)cccc1Cl)C=O
• Canonical SMILES: COc1cccc(c1)COc1cccc(c1C=O)Cl
• InChI: InChI=1S/C15H13ClO3/c1-18-12-5-2-4-11(8-12)10-19-15-7-3-6-14(16)13(15)9-17/h2-9H,10H2,1H3
• InChIKey: KOENNNXJMLGQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[(3-methoxyphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-chloro-6-[(3-methoxyphenyl)methoxy]benzaldehyde
• Synonyms: 2-chloro-6-[(3-methoxyphenyl)methoxy]benzaldehyde

Database IDs

• MDL Number: MFCD12165967
• PubChem SID: 164316940
• PubChem CID: 28603852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6989233
• LogD (pH = 7.4): 3.6989233
• Log P: 3.6989233
• Molar Refractivity: 74.9858 cm^3
• Polarizability: 28.735466 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 4.216

Product Information

• Purity: 95%