2-[(2-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25945
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1(COc2c(C=O)cccc2)c(Cl)cccc1
• Canonical SMILES: O=Cc1ccccc1OCc1ccccc1Cl
• InChI: InChI=1S/C14H11ClO2/c15-13-7-3-1-6-12(13)10-17-14-8-4-2-5-11(14)9-16/h1-9H,10H2
• InChIKey: DNLXVAPVRJZHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-[(2-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 2-[(2-Chlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 53389-99-4
• MDL Number: MFCD00442935
• PubChem SID: 160989252
• PubChem CID: 693298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8565948
• LogD (pH = 7.4): 3.8565948
• Log P: 3.8565948
• Molar Refractivity: 68.5226 cm^3
• Polarizability: 26.196115 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