3-[(2-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 26023
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1(c(Cl)cccc1)COc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccccc1Cl
• InChI: InChI=1S/C14H11ClO2/c15-14-7-2-1-5-12(14)10-17-13-6-3-4-11(8-13)9-16/h1-9H,10H2
• InChIKey: OTLSMICKILTJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(2-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 3-[(2-chlorophenyl)methoxy]benzaldehyde; 3-((2-chlorobenzyl)oxy)benzaldehyde; 3-[(2-Chlorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 168084-94-4
• MDL Number: MFCD01008627
• PubChem SID: 160989330
• PubChem CID: 674667

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: 26.194195 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 4.26

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%