5-fluoro-2-(4-fluorophenoxy)benzaldehyde

• ChemBase ID: 297555
• Molecular Formular: C13H8F2O2
• Molecular Mass: 234.1982264
• Monoisotopic Mass: 234.04923594
• SMILES: c1cc(ccc1Oc1ccc(cc1C=O)F)F
• Canonical SMILES: O=Cc1cc(F)ccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C13H8F2O2/c14-10-1-4-12(5-2-10)17-13-6-3-11(15)7-9(13)8-16/h1-8H
• InChIKey: FCNVLYJHNMCUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-fluorophenoxy)benzaldehyde
• IUPAC Traditional name: 5-fluoro-2-(4-fluorophenoxy)benzaldehyde
• Synonyms: 5-Fluoro-2-(4-fluorophenoxy)benzaldehyde; 5-氟-2-(4-氟苯氧基)苯甲醛

Database IDs

• MDL Number: MFCD08060960
• PubChem SID: 180683086
• PubChem CID: 42553189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4714391
• LogD (pH = 7.4): 3.4714391
• Log P: 3.4714391
• Molar Refractivity: 59.3156 cm^3
• Polarizability: 21.934711 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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