5-chloro-2-[(4-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25998
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: c1(c(OCc2ccc(F)cc2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1ccc(cc1)F
• InChI: InChI=1S/C14H10ClFO2/c15-12-3-6-14(11(7-12)8-17)18-9-10-1-4-13(16)5-2-10/h1-8H,9H2
• InChIKey: QBKZSMMHROQOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(4-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 5-Chloro-2-[(4-fluorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 590360-22-8
• MDL Number: MFCD03422431
• PubChem SID: 160989305
• PubChem CID: 892386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9992967
• LogD (pH = 7.4): 3.9992967
• Log P: 3.9992967
• Molar Refractivity: 68.739 cm^3
• Polarizability: 25.881857 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