5-chloro-2-[(2,6-dichlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25995
• Molecular Formular: C14H9Cl3O2
• Molecular Mass: 315.57906
• Monoisotopic Mass: 313.96681257
• SMILES: c1(COc2c(cc(cc2)Cl)C=O)c(Cl)cccc1Cl
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H9Cl3O2/c15-10-4-5-14(9(6-10)7-18)19-8-11-12(16)2-1-3-13(11)17/h1-7H,8H2
• InChIKey: YARFMPRSMRRMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2,6-dichlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(2,6-dichlorophenyl)methoxy]benzaldehyde
• Synonyms: 5-Chloro-2-[(2,6-dichlorobenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD03422428
• PubChem SID: 160989302
• PubChem CID: 893284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.064684
• LogD (pH = 7.4): 5.064684
• Log P: 5.064684
• Molar Refractivity: 78.1322 cm^3
• Polarizability: 30.00097 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false