4-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 26080
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(c(OCc2ccc(Cl)cc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H13ClO3/c1-18-15-8-12(9-17)4-7-14(15)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3
• InChIKey: PNIMHQCVOZNYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-((4-chlorobenzyl)oxy)-3-methoxybenzaldehyde; 4-[(4-Chlorobenzyl)oxy]-3-methoxybenzenecarbaldehyde

Database IDs

• CAS Number: 70205-04-8
• MDL Number: MFCD00202692
• PubChem SID: 160989387
• PubChem CID: 718263

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: 28.715614 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%