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

• ChemBase ID: 25990
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(c(OCc2ccc(Cl)cc2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-3-1-10(2-4-12)9-18-14-6-5-13(16)7-11(14)8-17/h1-8H,9H2
• InChIKey: OGLCKFZROZEABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(4-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 5-Chloro-2-[(4-chlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 590360-27-3
• MDL Number: MFCD03422423
• PubChem SID: 160989297
• PubChem CID: 3457031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4606395
• LogD (pH = 7.4): 4.4606395
• Log P: 4.4606395
• Molar Refractivity: 73.3274 cm^3
• Polarizability: 28.072138 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