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38892-25-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:151884 http://www.chembase.cn/molecule-151884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
38892-25-0
MDL Number
MFCD00075413
PubChem SID
24861557
162246030
PubChem CID
71311535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
348198 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9761  LogD (pH = 7.4) 1.9761 
Log P 1.9761  Molar Refractivity 29.1366 cm3
Polarizability 15.214936 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-124 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C13H13AgF6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 348198 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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