1-[2-hydroxy-5-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 797796
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: C(=O)(C)c1c(ccc(c1)C(F)(F)F)O
• Canonical SMILES: CC(=O)c1cc(ccc1O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-5(13)7-4-6(9(10,11)12)2-3-8(7)14/h2-4,14H,1H3
• InChIKey: BRSHLOIZDJDEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-(2-Hydroxy-5-trifluoromethyl-phenyl)-ethanone

Database IDs

• CAS Number: 503464-99-1

CALCULATED PROPERTIES

• Acid pKa: 9.001302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7550406
• LogD (pH = 7.4): 2.7445145
• Log P: 2.7551765
• Molar Refractivity: 44.4154 cm^3
• Polarizability: 15.958739 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%