2,4-dichloro-6-[(4-fluorophenoxy)methyl]benzaldehyde

• ChemBase ID: 800302
• Molecular Formular: C14H9Cl2FO2
• Molecular Mass: 299.1244632
• Monoisotopic Mass: 297.99636311
• SMILES: c1(c(cc(cc1COc1ccc(cc1)F)Cl)Cl)C=O
• Canonical SMILES: O=Cc1c(COc2ccc(cc2)F)cc(cc1Cl)Cl
• InChI: InChI=1S/C14H9Cl2FO2/c15-10-5-9(13(7-18)14(16)6-10)8-19-12-3-1-11(17)2-4-12/h1-7H,8H2
• InChIKey: VCNBNXKDISQHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-[(4-fluorophenoxy)methyl]benzaldehyde
• IUPAC Traditional name: 2,4-dichloro-6-(4-fluorophenoxymethyl)benzaldehyde
• Synonyms: 2,4-Dichloro-6-(4-fluoro-phenoxymethyl)-benzaldehyde

Database IDs

• CAS Number: 886362-88-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.603341
• LogD (pH = 7.4): 4.603341
• Log P: 4.603341
• Molar Refractivity: 73.5438 cm^3
• Polarizability: 27.83366 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%