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

• ChemBase ID: 26157
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(c(ccc(c1)COc1ccc(C=O)cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-8H,9H2
• InChIKey: IBSVCXCLEDNCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66742-56-1
• MDL Number: MFCD00173652
• PubChem SID: 160989464
• PubChem CID: 735861

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: 28.10657 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-93°C
• Hydrophobicity(logP): 4.853

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; TECH