3-[(2,6-dichlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26024
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(COc2cc(C=O)ccc2)c(Cl)cccc1Cl
• Canonical SMILES: O=Cc1cccc(c1)OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-13-5-2-6-14(16)12(13)9-18-11-4-1-3-10(7-11)8-17/h1-8H,9H2
• InChIKey: BOBBJQABUQGRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dichlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(2,6-dichlorophenyl)methoxy]benzaldehyde
• Synonyms: 3-[(2,6-dichlorophenyl)methoxy]benzaldehyde; 3-[(2,6-Dichlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 328062-72-2
• MDL Number: MFCD03422451
• PubChem SID: 160989331
• PubChem CID: 735484

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: 28.09043 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.973

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%