3-(4-fluorophenoxy)benzaldehyde

• ChemBase ID: 118870
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O(c1cc(C=O)ccc1)c1ccc(F)cc1
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H9FO2/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15/h1-9H
• InChIKey: HTBZPEDBMOXWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)benzaldehyde
• IUPAC Traditional name: 3-(4-fluorophenoxy)benzaldehyde
• Synonyms: 3-(4-fluorophenoxy)benzaldehyde; 3-(4-Fluorophenoxy)benzaldehyde; 3-(4-Fluoro-phenoxy)-benzaldehyde

Database IDs

• CAS Number: 65295-61-6
• MDL Number: MFCD02258991
• PubChem SID: 162098743
• PubChem CID: 3085320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3287373
• LogD (pH = 7.4): 3.3287373
• Log P: 3.3287373
• Molar Refractivity: 59.0992 cm^3
• Polarizability: 22.20519 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.633

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%