2-[(4-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25942
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1(c(OCc2ccc(Cl)cc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClO2/c15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h1-9H,10H2
• InChIKey: AKOPNWAGXMASTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 2-[(4-chlorophenyl)methoxy]benzaldehyde; 2-[(4-Chlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 52803-59-5
• MDL Number: MFCD00442936
• PubChem SID: 160989249
• PubChem CID: 693299

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: 26.190008 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.26

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%