1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 99284
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O=C(c1cc(c(cc1)O)C(F)(F)F)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C9H7F3O2/c1-5(13)6-2-3-8(14)7(4-6)9(10,11)12/h2-4,14H,1H3
• InChIKey: HKRUXZJKSFFSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-[4-Hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one; 5-Acetyl-2-hydroxybenzotrifluoride; 4'-Hydroxy-3'-(trifluoromethyl)acetophenone

Database IDs

• CAS Number: 149105-11-3
• MDL Number: MFCD01091005
• PubChem SID: 162085565
• PubChem CID: 2775109

CALCULATED PROPERTIES

• Acid pKa: 6.6441464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0753286
• LogD (pH = 7.4): 1.2983668
• Log P: 2.1051764
• Molar Refractivity: 44.4154 cm^3
• Polarizability: 15.957296 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-179°C

Safety Information

• Storage Warning: Irritant/Keep Cold