2-[(3-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25947
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: c1(c(OCc2cc(Cl)ccc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClO2/c15-13-6-3-4-11(8-13)10-17-14-7-2-1-5-12(14)9-16/h1-9H,10H2
• InChIKey: MENPASVPECUNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40359-59-9
• MDL Number: MFCD03093784
• PubChem SID: 160989254
• PubChem CID: 718048

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: 26.190784 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