4-(argentiooxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one; cycloocta-1,5-diene

• ChemBase ID: 151884
• Molecular Formular: C13H13AgF6O2
• Molecular Mass: 423.0997392
• Monoisotopic Mass: 421.98707098
• SMILES: C1C=CCCC=CC1.C(=C(\O[Ag])/C(F)(F)F)/C(=O)C(F)(F)F
• Canonical SMILES: C1CC=CCCC=C1.[Ag]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C8H12.C5H2F6O2.Ag/c1-2-4-6-8-7-5-3-1;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,7-8H,3-6H2;1,12H;/q;;+1/p-1
• InChIKey: VYSNNDDIRXIZPJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(argentiooxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one; cycloocta-1,5-diene
• IUPAC Traditional name: 1,5-cyclooctadiene; 4-(argentiooxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
• Synonyms: (1,5-Cyclooctadiene)(hexafluoroacetylacetonato)silver(I); (1,5-环辛二烯)(六氟乙酰丙酮酸)银(I)

Database IDs

• CAS Number: 38892-25-0
• MDL Number: MFCD00075413
• PubChem SID: 162246030; 24861557
• PubChem CID: 71311535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9761
• LogD (pH = 7.4): 1.9761
• Log P: 1.9761
• Molar Refractivity: 29.1366 cm^3
• Polarizability: 15.214936 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H13AgF6O2

DETAILS

Sigma Aldrich - 348198

Packaging
5 g in glass bottle