2-hydroxy-6-(trifluoromethyl)benzaldehyde

• ChemBase ID: 97896
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: O=Cc1c(cccc1C(F)(F)F)O
• Canonical SMILES: O=Cc1c(O)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-2-1-3-7(13)5(6)4-12/h1-4,13H
• InChIKey: DHBICWJRPNXPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-6-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Formyl-3-(trifluoromethyl)phenol; 2-Formyl-3-hydroxybenzotrifluoride; 6-(Trifluoromethyl)salicylaldehyde; 2-Hydroxy-6-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 58914-35-5
• PubChem SID: 162084400
• PubChem CID: 11171483

CALCULATED PROPERTIES

• Acid pKa: 8.057528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.908839
• LogD (pH = 7.4): 2.8243842
• Log P: 2.9100313
• Molar Refractivity: 40.5966 cm^3
• Polarizability: 14.181762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon