4-hydroxy-2-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 179963
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: C(=O)c1c(cc(cc1)O)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1OC(F)(F)F)O
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-7-3-6(13)2-1-5(7)4-12/h1-4,13H
• InChIKey: HPHHSFUXCMITFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017083-37-2
• MDL Number: MFCD06797920
• PubChem SID: 164235873
• PubChem CID: 24721507

CALCULATED PROPERTIES

• Acid pKa: 7.2416897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8055477
• LogD (pH = 7.4): 2.4302852
• Log P: 2.8132944
• Molar Refractivity: 37.6932 cm^3
• Polarizability: 14.987173 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%