4-hydroxy-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 294921
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: O=Cc1ccc(O)cc1C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)O
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-4,13H
• InChIKey: MOZHNMRPBKZURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1243395-68-7
• MDL Number: MFCD15528830
• PubChem SID: 180680452
• PubChem CID: 46941312

CALCULATED PROPERTIES

• Acid pKa: 6.9745355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2458086
• LogD (pH = 7.4): 1.7040975
• Log P: 2.2600312
• Molar Refractivity: 40.5966 cm^3
• Polarizability: 14.179628 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%