2-hydroxy-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 98111
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: O=Cc1c(cc(cc1)C(F)(F)F)O
• Canonical SMILES: O=Cc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-4,13H
• InChIKey: YHYNJGHMBMXAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-4-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Formyl-5-(trifluoromethyl)phenol; 4-Formyl-3-hydroxybenzotrifluoride; 4-(Trifluoromethyl)salicylaldehyde; 2-Hydroxy-4-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 58914-34-4
• PubChem SID: 162084574
• PubChem CID: 22493901

CALCULATED PROPERTIES

• Acid pKa: 7.9525285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9085138
• LogD (pH = 7.4): 2.8036873
• Log P: 2.9100313
• Molar Refractivity: 40.5966 cm^3
• Polarizability: 14.180649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon