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1262770-54-6 molecular structure
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2,5-dioxopyrrolidin-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

ChemBase ID: 140559
Molecular Formular: C13H8F13NO4
Molecular Mass: 489.1861616
Monoisotopic Mass: 489.0245746
SMILES and InChIs

SMILES:
C1CC(=O)N(C1=O)OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C13H8F13NO4/c14-8(15,4-3-7(30)31-27-5(28)1-2-6(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2
InChIKey:
ATDSDUMFZUDFRA-UHFFFAOYSA-N

Cite this record

CBID:140559 http://www.chembase.cn/molecule-140559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
Synonyms
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluor-nonansäure-N-succinimidylester
N-Succinimidyl 2H,2H,3H,3H-perfluorononanoate
N-Succinimidyl 3-(perfluorohexyl)propionate
N-Succinimidyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
N-琥珀酰亚胺基 2H,2H,3H,3H-全氟壬酸酯
N-琥珀酰亚胺基 3-(全氟己基)丙酸酯
N-琥珀酰亚胺基 4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟壬酸酯
CAS Number
1262770-54-6
MDL Number
MFCD09265196
PubChem SID
24866080
162234803
PubChem CID
71310459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
41687 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.706703  H Acceptors
H Donor LogD (pH = 5.5) 3.774376 
LogD (pH = 7.4) 3.774376  Log P 3.774376 
Molar Refractivity 66.9623 cm3 Polarizability 25.83918 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-131 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>95% expand Show data source
Empirical Formula (Hill Notation)
C13H8F13NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 41687 external link
Packaging
5, 25 mg in glass bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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