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

• ChemBase ID: 9877
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1ccc(c(c1)C(=O)C)OC(F)(F)F
• Canonical SMILES: CC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-6(13)7-4-2-3-5-8(7)14-9(10,11)12/h2-5H,1H3
• InChIKey: XTXSTESGCXKUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 2'-(Trifluoromethoxy)acetophenone; 2'-(Trifluoromethoxy)acetophenone 98%; 2'-(Trifluoromethoxy)acetophenone; 1-[2-(trifluoromethoxy)phenyl]ethan-1-one; 2'-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 220227-93-0
• EC Number: 000-000-0
• MDL Number: MFCD00236320
• Beilstein Number: 2259035
• PubChem SID: 160973184
• PubChem CID: 2777176

CALCULATED PROPERTIES

• Acid pKa: 15.479806
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.962005
• LogD (pH = 7.4): 2.962005
• Log P: 2.962005
• Molar Refractivity: 39.5311 cm^3
• Polarizability: 16.037973 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.265
• Refractive Index: 1.45; 1.4500
• Hydrophobicity(logP): 2.91

Safety Information

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

Product Information

• Purity: 95%; 98%; 98+%