4-[(3-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26054
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: O=Cc1ccc(OCc2cc(Cl)ccc2)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClO2/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-9H,10H2
• InChIKey: QLYLREZHERJGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(3-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 4-((3-chlorobenzyl)oxy)benzaldehyde; 4-[(3-Chlorobenzyl)oxy]benzenecarbaldehyde

Database IDs

• CAS Number: 59067-43-5
• MDL Number: MFCD02091000
• PubChem SID: 160989361
• PubChem CID: 735465

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: 26.188257 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%