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59933-66-3 molecular structure
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nonafluorobutane-1-sulfonic acid

ChemBase ID: 8864
Molecular Formular: C4HF9O3S
Molecular Mass: 300.0995688
Monoisotopic Mass: 299.95026887
SMILES and InChIs

SMILES:
C(S(=O)(=O)O)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F
InChI:
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
InChIKey:
JGTNAGYHADQMCM-UHFFFAOYSA-N

Cite this record

CBID:8864 http://www.chembase.cn/molecule-8864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nonafluorobutane-1-sulfonic acid
IUPAC Systematic name
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid
IUPAC Traditional name
perfluorobutanesulfonic acid
Synonyms
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulphonic acid
Perfluorobutane-1-sulphonic acid
Nonafluorobutanesulfonic acid
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid
Nonafluorobutane-1-sulfonic acid
FC-98
Nonaflate
Nonafluorobutanesulphonic acid
Perfluorobutane sulfonate
PFBS
Perfluorobutanesulfonic acid
全氟-1-丁磺酸
CAS Number
59933-66-3
375-73-5
EC Number
206-793-1
MDL Number
MFCD01320794
PubChem SID
24880050
160972171
PubChem CID
67815
Chemspider ID
61132
Wikipedia Title
Perfluorobutanesulfonic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.314291  H Acceptors
H Donor LogD (pH = 5.5) 0.2508584 
LogD (pH = 7.4) 0.25085825  Log P 2.627257 
Molar Refractivity 32.3069 cm3 Polarizability 13.286682 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76–84 °C expand Show data source
Boiling Point
112-114 °C/14 mmHg(lit.) expand Show data source
211 °C expand Show data source
76-84°C/0.1mm expand Show data source
Flash Point
none°C expand Show data source
Density
1.811 expand Show data source
1.811 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.3230(lit.) expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Harmful/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
RTECS
EK5930000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3094, 3265 expand Show data source
3265 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
14-22-34 expand Show data source
R34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
CF3(CF2)3SO3H expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC9086 external link
Nonaflates are slightly more reactive towards nucleophilic displacements than triflates.
Sigma Aldrich - 562629 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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