4-fluoro-2-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 243864
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: C(Oc1c(ccc(c1)F)C=O)(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1OC(F)(F)F)F
• InChI: InChI=1S/C8H4F4O2/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-4H
• InChIKey: KZUNURBZYZYVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethoxy)benzaldehyde
• Synonyms: 4-fluoro-2-(trifluoromethoxy)benzaldehyde

Database IDs

• PubChem SID: 164299774
• PubChem CID: 53420280

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: 14.200403 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%