5-chloro-2-[(3-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25997
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: c1(c(OCc2cc(F)ccc2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1cccc(c1)F
• InChI: InChI=1S/C14H10ClFO2/c15-12-4-5-14(11(7-12)8-17)18-9-10-2-1-3-13(16)6-10/h1-8H,9H2
• InChIKey: IRZBCKWHYJXVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(3-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(3-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 5-Chloro-2-[(3-fluorobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 667437-25-4
• MDL Number: MFCD03422430
• PubChem SID: 160989304
• PubChem CID: 3860378

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: 25.881838 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