3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzaldehyde

• ChemBase ID: 26041
• Molecular Formular: C15H12ClFO3
• Molecular Mass: 294.7053832
• Monoisotopic Mass: 294.04590014
• SMILES: c1(COc2c(ccc(c2)C=O)OC)c(F)cccc1Cl
• Canonical SMILES: O=Cc1ccc(c(c1)OCc1c(F)cccc1Cl)OC
• InChI: InChI=1S/C15H12ClFO3/c1-19-14-6-5-10(8-18)7-15(14)20-9-11-12(16)3-2-4-13(11)17/h2-8H,9H2,1H3
• InChIKey: KLCVCTDOHPKMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzaldehyde
• Synonyms: 3-[(2-Chloro-6-fluorobenzyl)oxy]-4-methoxybenzaldehyde

Database IDs

• CAS Number: 591224-55-4
• MDL Number: MFCD01590677
• PubChem SID: 160989348
• PubChem CID: 3800906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8416255
• LogD (pH = 7.4): 3.8416255
• Log P: 3.8416255
• Molar Refractivity: 75.2022 cm^3
• Polarizability: 28.440508 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false