4-fluoro-3-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 99591
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: O=Cc1cc(c(cc1)F)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OC(F)(F)F)F
• InChI: InChI=1S/C8H4F4O2/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-4H
• InChIKey: CGOFJJTXLIWONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethoxy)benzaldehyde
• Synonyms: 5-Formyl-alpha,alpha,alpha,2-tetrafluoroanisole; 4-Fluoro-3-(trifluoromethoxy)benzaldehyde; 4-Fluoro-3-(trifluoromethoxy)benzaldehyde; 4-氟-3-三氟甲氧基苯甲醛

Database IDs

• CAS Number: 86256-48-6
• EC Number: None
• MDL Number: MFCD06660159
• PubChem SID: 162085854
• PubChem CID: 17750776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2595618
• LogD (pH = 7.4): 3.2595618
• Log P: 3.2595618
• Molar Refractivity: 35.9287 cm^3
• Polarizability: 14.198815 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• 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

Product Information

• Purity: 97%