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

• ChemBase ID: 93293
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=C(c1c(ccc(c1)OC(F)(F)F)O)C
• Canonical SMILES: CC(=O)c1cc(ccc1O)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-5(13)7-4-6(2-3-8(7)14)15-9(10,11)12/h2-4,14H,1H3
• InChIKey: FYWYHQOZXGAPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 2'-Hydroxy-5'-(trifluoromethoxy)acetophenone; 2'-Hydroxy-5'-(trifluoromethoxy)acetophenone; 2'-羟基-5'-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 146575-64-6
• MDL Number: MFCD01091002
• PubChem SID: 162079978
• PubChem CID: 2775102

CALCULATED PROPERTIES

• Acid pKa: 9.246969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3083625
• LogD (pH = 7.4): 3.3023493
• Log P: 3.3084395
• Molar Refractivity: 41.512 cm^3
• Polarizability: 16.757513 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-31°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%