6-(argentiooxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one

• ChemBase ID: 147762
• Molecular Formular: C10H10AgF7O2
• Molecular Mass: 403.0422224
• Monoisotopic Mass: 401.9619991
• SMILES: CC(C)(C)/C(=C/C(=O)C(C(C(F)(F)F)(F)F)(F)F)/O[Ag]
• Canonical SMILES: [Ag]O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C
• InChI: InChI=1S/C10H11F7O2.Ag/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h4,18H,1-3H3;/q;+1/p-1
• InChIKey: HBFPETJZCPEQFV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(argentiooxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one
• IUPAC Traditional name: 6-(argentiooxy)-1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloct-5-en-4-one
• Synonyms: Ag(fod); (2,2-Dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octanedionato)silver(I); (6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedionato)silver(I); Silver(I) 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate; Resolve-Al™ AgFOD; (2,2-二甲基-6,6,7,7,8,8,8-七氟-3,5-辛二酮酸)银(I); (6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸)银; 6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮酸银(I)

Database IDs

• CAS Number: 76121-99-8
• MDL Number: MFCD00010348
• PubChem SID: 24873914; 24853449; 162241945
• PubChem CID: 6177642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3895
• LogD (pH = 7.4): 4.3895
• Log P: 4.3895
• Molar Refractivity: 51.1648 cm^3
• Polarizability: 23.686045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (CHN); 99%
• Grade: purum
• Linear Formula: Ag(OCC(CH3)3CHCOCF2CF2CF3)

DETAILS

Sigma Aldrich - 224669

Application
When used in conjunction with a lanthanide shift reagent, provides an efficient NMR shift reagent for aromatic compounds,1 ammonium salts,2 and sulfonium and isothiouronium halides.3
Packaging
1, 5 g in glass bottle
Legal Information
Resolve-Al is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 51701

Other Notes
Shift reagent for aromatic and olefinic compounds1; Shift reagent for onium halides2,3
Legal Information
Resolve-Al is a trademark of Sigma-Aldrich Co. LLC