5-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25996
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(c(OCc2cc(Cl)ccc2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1cccc(c1)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-3-1-2-10(6-12)9-18-14-5-4-13(16)7-11(14)8-17/h1-8H,9H2
• InChIKey: VTYOBWUHKAGVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 5-Chloro-2-[(3-chlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 590360-20-6
• MDL Number: MFCD03422429
• PubChem SID: 160989303
• PubChem CID: 962883

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: 28.072893 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