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

• ChemBase ID: 26161
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(c(COc2cc(C=O)ccc2)ccc(c1)Cl)Cl
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-12-5-4-11(14(16)7-12)9-18-13-3-1-2-10(6-13)8-17/h1-8H,9H2
• InChIKey: QXYGWKAALLBFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71289-64-0
• MDL Number: MFCD00762086
• PubChem SID: 160989468
• PubChem CID: 870569

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: 28.084394 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