1-(2,6-difluorophenyl)ethan-1-one

• ChemBase ID: 8597
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1ccc(c(c1F)C(=O)C)F
• Canonical SMILES: CC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: VGIIILXIQLXVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-difluorophenyl)ethanone
• Synonyms: 1-(2,6-Difluorophenyl)ethan-1-one; 1-(2,6-Difluorophenyl)-1-oxoethane; 2',6'-Difluoroacetophenone 98%; 2',6'-Difluoroacetophenone; 2′,6′-Difluoroacetophenone; 2',6'-Difluoroacetophenone; 1-(2,6-Difluorophenyl)ethanone; 1-(2,6-difluorophenyl)ethan-1-one; 2′,6′-二氟苯乙酮; 2',6'-二氟苯乙酮

Database IDs

• CAS Number: 13670-99-0
• EC Number: 237-151-9
• MDL Number: MFCD00000328; MFCD00134430
• Beilstein Number: 2046068
• PubChem SID: 24853937; 160971904
• PubChem CID: 83643

CALCULATED PROPERTIES

• Acid pKa: 14.498854
• 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: 13.513512 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Boiling Point: 76-79 °C/15 mmHg(lit.); 76-79°C/15mm; 76-79°C/15mm
• Flash Point: 170.6 °F; 76°C; 76°C(168°F); 77 °C
• Density: 1.195; 1.197; 1.197 g/mL at 25 °C(lit.)
• Refractive Index: 1.48; 1.4800; 1.4810; n20/D 1.48(lit.)
• Hydrophobicity(logP): 1.069

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• 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: 95%; 97%; 98%; 99%
• Linear Formula: F2C6H3COCH3

DETAILS

Sigma Aldrich - 232890

Packaging
1, 5 g in glass bottle