5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25999
• Molecular Formular: C14H9Cl2FO2
• Molecular Mass: 299.1244632
• Monoisotopic Mass: 297.99636311
• SMILES: c1(c(OCc2c(cc(cc2)F)Cl)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H9Cl2FO2/c15-11-2-4-14(10(5-11)7-18)19-8-9-1-3-12(17)6-13(9)16/h1-7H,8H2
• InChIKey: XJQHWDOSHSABAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 5-chloro-2-[(2-chloro-4-fluorobenzyl)oxy]benzaldehyde; 5-Chloro-2-[(2-chloro-4-fluorobenzyl)oxy]-benzaldehyde

Database IDs

• CAS Number: 667436-66-0
• MDL Number: MFCD03422432
• PubChem SID: 160989306
• PubChem CID: 3809623

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: 27.81726 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false