1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 296335
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: CC(=O)c1ccc(c(c1)OC(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1OC(F)(F)F)C(=O)C
• InChI: InChI=1S/C9H6F4O2/c1-5(14)6-2-3-7(10)8(4-6)15-9(11,12)13/h2-4H,1H3
• InChIKey: ATZQRDFMSBKRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 4'-Fluoro-3'-(trifluoromethoxy)acetophenone; 4'-氟-3'-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 886501-44-6
• MDL Number: MFCD06660260
• PubChem SID: 180681866
• PubChem CID: 17999337

CALCULATED PROPERTIES

• Acid pKa: 15.984451
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1047068
• LogD (pH = 7.4): 3.1047068
• Log P: 3.1047068
• Molar Refractivity: 39.7475 cm^3
• Polarizability: 15.953595 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4432

Safety Information

• 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: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%