3-hydroxy-4-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 180232
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: C(Oc1c(cc(C=O)cc1)O)(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-7-2-1-5(4-12)3-6(7)13/h1-4,13H
• InChIKey: GUJKNDILDUPKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-hydroxy-4-(trifluoromethoxy)benzaldehyde
• Synonyms: 3-hydroxy-4-trifluoromethoxybenzaldehyde

Database IDs

• PubChem SID: 164236142
• PubChem CID: 53421000

CALCULATED PROPERTIES

• Acid pKa: 8.982042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8131523
• LogD (pH = 7.4): 2.802158
• Log P: 2.8132944
• Molar Refractivity: 37.6932 cm^3
• Polarizability: 14.986866 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true