2-[(3,4-dichlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26159
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(c(ccc(c1)COc1c(C=O)cccc1)Cl)Cl
• Canonical SMILES: O=Cc1ccccc1OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-6-5-10(7-13(12)16)9-18-14-4-2-1-3-11(14)8-17/h1-8H,9H2
• InChIKey: JWEJOQROGJRIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dichlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-[(3,4-dichlorophenyl)methoxy]benzaldehyde
• Synonyms: 2-[(3,4-Dichlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 194802-96-5
• MDL Number: MFCD02629599
• PubChem SID: 160989466
• PubChem CID: 882511

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: 28.109035 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