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2058-94-8 molecular structure
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henicosafluoroundecanoic acid

ChemBase ID: 9854
Molecular Formular: C11HF21O2
Molecular Mass: 564.0909072
Monoisotopic Mass: 563.96412189
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
Canonical SMILES:
OC(=O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
InChIKey:
SIDINRCMMRKXGQ-UHFFFAOYSA-N

Cite this record

CBID:9854 http://www.chembase.cn/molecule-9854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
henicosafluoroundecanoic acid
IUPAC Traditional name
henicosafluoroundecanoic acid
Synonyms
Perfluoroundecanoic acid
Henicosafluoroundecanoic acid
Perfluoroundecanoic acid 96%
Perfluoroundecanoic acid
全氟十一酸
CAS Number
2058-94-8
EC Number
218-165-4
MDL Number
MFCD00153268
PubChem SID
160973161
24868295
PubChem CID
77222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -5.1979723  H Acceptors
H Donor LogD (pH = 5.5) 3.6852999 
LogD (pH = 7.4) 3.6852996  Log P 7.2147675 
Molar Refractivity 55.6659 cm3 Polarizability 22.468233 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-87°C expand Show data source
96-101 °C(lit.) expand Show data source
Boiling Point
155°C/95mm expand Show data source
160 °C/60 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT, TOXIC expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Linear Formula
CF3(CF2)9CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 446777 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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