6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione

• ChemBase ID: 97420
• Molecular Formular: C10H11F7O2
• Molecular Mass: 296.1819624
• Monoisotopic Mass: 296.06472713
• SMILES: FC(F)(C(F)(C(F)(F)C(=O)CC(=O)C(C)(C)C)F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)C(C)(C)C
• InChI: InChI=1S/C10H11F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H2,1-3H3
• InChIKey: SQNZLBOJCWQLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
• IUPAC Traditional name: 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
• Synonyms: 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione; 1,1,1,2,2,3,3-Heptafluoro-7,7-dimethyloctane-4,6-dione 98%; 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione; 7,7-Dimethyl-1,1,1,2,2,3,3-heptafluoro-4,6-octanedione; Fod-H; 1,1,1,2,2,3,3-Heptafluoro-7,7-dimethyl-4,6-octanedione; 6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮; 2,2-二甲基-6,6,7,7,8,8,8-七氟-3,5-辛二酮; 1,1,1,2,2,3,3-七氟代-7,7-二甲基-4,6-辛二酮

Database IDs

• CAS Number: 17587-22-3
• EC Number: 241-556-6
• MDL Number: MFCD00000435
• Beilstein Number: 2056991
• PubChem SID: 162084027; 24850490
• PubChem CID: 28614

CALCULATED PROPERTIES

• Acid pKa: 7.7097564
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.658615
• LogD (pH = 7.4): 4.4882216
• Log P: 4.6612844
• Molar Refractivity: 50.1386 cm^3
• Polarizability: 18.647146 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-47 °C/5 mmHg(lit.); 48°C/6mm; 56-57°C/10mm
• Flash Point: 127.4 °F; 38°C; 53 °C; 53°C(127°F)
• Density: 1.272; 1.273 g/mL at 25 °C(lit.)
• Refractive Index: 1.379; 1.3800; n20/D 1.379(lit.)

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-37
• Safety Statements: 23-24/25; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 97%; 98%
• Impurities: 0.1% 4,4′-methylenebis(2,6-di-tert-butylphenol)
• Linear Formula: CF3CF2CF2COCH2COC(CH3)3

DETAILS

Sigma Aldrich - 175161

包装
5 g in glass bottle

REFERENCES

• Chelating ligand.