1-(2,4-difluorophenyl)ethan-1-one

• ChemBase ID: 8598
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1c(cc(c(c1)C(=O)C)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C8H6F2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
• InChIKey: QEWHNJPLPZOEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-difluorophenyl)ethanone
• Synonyms: 1-(2,4-Difluorophenyl)ethan-1-one; 2',4'-Difluoroacetophenone 98%; 2',4'-Difluoroacetophenone; 2′,4′-Difluoroacetophenone; 2',4'-Difluoroacetophenone; 2',4'-二氟苯乙酮; 2′,4′-二氟苯乙酮

Database IDs

• CAS Number: 364-83-0
• EC Number: 206-667-6
• MDL Number: MFCD00151261
• Beilstein Number: 1940741
• PubChem SID: 24862921; 160971905; 24856000
• PubChem CID: 67770

CALCULATED PROPERTIES

• Acid pKa: 15.345399
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8162972
• LogD (pH = 7.4): 1.8162972
• Log P: 1.8162972
• Molar Refractivity: 36.8936 cm^3
• Polarizability: 13.511465 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81 °C/25 mmHg(lit.); 80-81°C/25mm; 80-81°C/25mm
• Flash Point: 150.8 °F; 66 °C; 66°C; 66°C(150°F)
• Density: 1.232; 1.234; 1.234 g/mL at 25 °C(lit.)
• Refractive Index: 1.488; 1.4880; n20/D 1.488; n20/D 1.488(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: technical
• Linear Formula: F2C6H3COCH3

DETAILS

Sigma Aldrich - 264253

Packaging
1, 10 g in glass bottle

REFERENCES

• The 2-fluoro substituent can be displaced regioselectively with benzyl mercaptide. The resulting sulfide on treatment with sulfuryl chloride is converted to the sulfenyl chloride. Reaction with ammonia gives the sulfenamide which cyclizes spontaneously to the benzisothiazole: Tetrahedron Lett., 34, 6525 (1993):