1-[4-hydroxy-2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 70392
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: C(=O)(C)c1c(cc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C9H7F3O2/c1-5(13)7-3-2-6(14)4-8(7)9(10,11)12/h2-4,14H,1H3
• InChIKey: GKBDTFVRRWGDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220227-53-2
• MDL Number: MFCD01091004
• PubChem SID: 162036111
• PubChem CID: 2775108

CALCULATED PROPERTIES

• Acid pKa: 7.4403887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1002579
• LogD (pH = 7.4): 1.8266299
• Log P: 2.1051764
• Molar Refractivity: 44.4154 cm^3
• Polarizability: 15.95762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%