Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) supplier

Name
SODIUM PERFLUOROOCTANOATE
EINECS 206-404-5
CAS No. 335-95-5
Article Data6
CAS DataBase
Density 1.745 g/cm3
Solubility Soluble in water.
Melting Point 277-280 °C (dec.)
Formula C₈F₁₅NaO₂
Boiling Point 188 °C at 760 mmHg
Molecular Weight 436.053
Flash Point 62.1 °C
Transport Information
Appearance white powder
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Sodium perfluoro-n-octanoate 98%;Octanoicacid,pentadecafluoro-,sodiumsalt;Pentadecafluorooctanoicacid,sodiumsalt;pentadecafluoro-octanoicacisodiumsalt;Sodium perfluoro-n-octanoate;Sodium perfluorooctanoate;
PSA 40.13000
LogP 3.11040

Synthetic route

: 335-67-1
Perfluorooctanoic acid

: 335-95-5
sodium perfluorooctanoate

Conditions

Conditions	Yield
With sodium carbonate In tetrahydrofuran at 66℃; for 10h;	95%
With sodium hydroxide Yield given;
With sodium hydroxide In water pH=6.91 - 10; Purification / work up;

: 423-55-2
1-perfluorooctyl bromide

A: 335-65-9
hydroperfluorooctane

B: 335-95-5
sodium perfluorooctanoate

Conditions

Conditions	Yield
With rongalite; sodium hydrogencarbonate In water; N,N-dimethyl-formamide at 85℃; for 20h;	A n/a B 86%

: 507-63-1
1-iodoheptadecafluorooctane

A: 335-65-9
hydroperfluorooctane

B: 335-95-5
sodium perfluorooctanoate

Conditions

Conditions	Yield
With rongalite; sodium hydrogencarbonate In water; N,N-dimethyl-formamide at 85℃; for 31h;	A n/a B 70%

: 34434-27-0
bis(pentadecafluoro-octanoyl) peroxide

: 24163-39-1
sodium 2-nitropropane

A: 335-95-5
sodium perfluorooctanoate

B: C10H6F15N2O3

C: C14F30NO

D: 67-64-1
acetone

Conditions

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane at 20℃;

...Expand

: 34434-27-0
bis(pentadecafluoro-octanoyl) peroxide

: 2-nitro-butane; sodium salt

A: 335-95-5
sodium perfluorooctanoate

B: C11H8F15N2O3

C: C14F30NO

D: 78-93-3
butanone

Conditions

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane at 20℃;

...Expand

: 34434-27-0
bis(pentadecafluoro-octanoyl) peroxide

: C5H8NO2(1-)*Na(1+)

A: 335-95-5
sodium perfluorooctanoate

B: 120-92-3
cyclopentanone

C: C12H8F15N2O3

D: C14F30NO

Conditions

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane at 20℃;

...Expand

: 34434-27-0
bis(pentadecafluoro-octanoyl) peroxide

: C6H10NO4(1-)*Na(1+)

A: 624-45-3
levulinic acid methyl ester

B: 335-95-5
sodium perfluorooctanoate

C: C13H10F15N2O5

D: C14F30NO

Conditions

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane at 20℃;

...Expand

: 34434-27-0
bis(pentadecafluoro-octanoyl) peroxide

A: 335-95-5
sodium perfluorooctanoate

B: C10H6F15N2O3

C: C14F30NO

Conditions

Conditions	Yield
With lithium 2-nitropropane In 1,1,2-Trichloro-1,2,2-trifluoroethane at 20℃;

...Expand

: 507-63-1
1-iodoheptadecafluorooctane

: 335-95-5
sodium perfluorooctanoate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: chlorosulfonic acid / 1.) 145 - 150 deg C, 20 h, 2.) reflux, 4 h 2: 10percent NaOH / 1.) rt, 2.) 40 deg C, 3 - 4 h 3: 2N NaOH View Scheme

: 376-27-2
methyl perfluorooctanoate

: 335-95-5
sodium perfluorooctanoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 10percent NaOH / 1.) rt, 2.) 40 deg C, 3 - 4 h 2: 2N NaOH View Scheme

: 3825-26-1
ammonium salt of perfluorooctanoic acid

: 335-95-5
sodium perfluorooctanoate

Conditions

Conditions	Yield
Stage #1: ammonium salt of perfluorooctanoic acid In water at 23 - 28℃; for 24h; Stage #2: With sodium hydroxide In water at 80 - 85℃; for 0.5h; Product distribution / selectivity;

: 335-95-5
sodium perfluorooctanoate

: 335-67-1
Perfluorooctanoic acid

Conditions

Conditions	Yield
With sulfuric acid In water at 60 - 70℃; for 0.0333333 - 0.0833333h;	99.9%
With sulfuric acid at 120℃;	84%

: 335-95-5
sodium perfluorooctanoate

: 355-63-5
perfluoro-1-heptene

Conditions

Conditions	Yield
Heating;	95%
at 300℃;	81.3%
at 280 - 320℃; under 0.01 Torr;

: 335-95-5
sodium perfluorooctanoate

: 2083-68-3
octyltrimethylammonium bromide

: octyltrimethylammonium perfluorooctanoate

Conditions

Conditions	Yield
In dichloromethane; water at 20℃; for 2h;	91%

: 1008430-60-1
2,2-dimethyl-1,1,3,3-tetraallylguanidin-2-ium chloride

: 335-95-5
sodium perfluorooctanoate

: 1257408-67-5
C8F15O2(1-)*C15H26N3(1+)

Conditions

Conditions	Yield
In methanol at 20℃; for 56h;	88%

: 18544-45-1
dichlorodimethoxysilane

: 335-95-5
sodium perfluorooctanoate

: 137348-81-3
dimethoxysilanediyl bis(pentadecafluorooctanoate)

Conditions

Conditions	Yield
In various solvent(s)	82.8%

: 335-95-5
sodium perfluorooctanoate

A: 375-89-3
1-Chloroperfluoroheptane

B: 375-84-8
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl fluoride

Conditions

Conditions	Yield
With ClSO3F for 48h; Ambient temperature;	A 78% B 18%

: 3112-68-3
titanium butoxide trichloride

: 335-95-5
sodium perfluorooctanoate

: titanium butoxide tris(perfluorooctanoate)

Conditions

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane byproducts: NaCl; mixt. refluxed with stirring for 100 h at room temp., under N2; filtered, evapd. under vac.; elem. anal.;	59.7%

: 335-95-5
sodium perfluorooctanoate

: 335-66-0
perfluorooctanoyl fluoride

Conditions

Conditions	Yield
With sulfur tetrafluoride In diethylene glycol dimethyl ether for 1h; Heating;	55%

: 335-95-5
sodium perfluorooctanoate

: 335-64-8
pentadecafluorooctanoyl chloride

Conditions

Conditions	Yield
With Phthaloyl dichloride

: 335-95-5
sodium perfluorooctanoate

: 14470-28-1
mono-4-methoxytrityl chloride

: 4-methoxytriphenylmethyl pentadecafluorooctanoate

Conditions

Conditions	Yield
In tetrachloromethane for 576h;

: 335-95-5
sodium perfluorooctanoate

CO2, H2O: CO2, H2O

Conditions

Conditions	Yield
With cerium(IV) oxide; copper at 1000℃; Product distribution;

: 335-95-5
sodium perfluorooctanoate

: 3β-(perfluoro-trans-1-heptenyl-1-oxy)-5α-cholestan

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 81.3 percent / 300 °C 2: 1) n-BuLi / 1) THF, hexane, 0 deg C, 20 min; RT, 3 h; 2) THF, hexane, RT, 12 h View Scheme

: 335-95-5
sodium perfluorooctanoate

: 3β-(perfluoro-trans-1-heptenyl-1-oxy)-pregn-5-ene-20-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 81.3 percent / 300 °C 2: 1) n-BuLi / 1) THF, hexane, 0 deg C, 30 min; RT, 45 min; 2) THF, hexane, RT, 1 h View Scheme

: 335-95-5
sodium perfluorooctanoate

: N-(2-cyanophenyl)F-octanamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: phthaloyl chloride 2: 68 percent / pyridine View Scheme

: 335-95-5
sodium perfluorooctanoate

: 2-Pentadecafluoroheptyl-3H-quinazolin-4-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: phthaloyl chloride 2: 68 percent / pyridine 3: 30.6 percent / NaOH, H2O2 / H2O; dioxane; ethyl acetate / 16 h / 100 °C View Scheme

: 335-95-5
sodium perfluorooctanoate

: carbamoyl-2' pentadecafluorooctananilide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: phthaloyl chloride 2: 75 percent / pyridine / 1 h / 60 °C View Scheme
Multi-step reaction with 3 steps 1: phthaloyl chloride 2: 68 percent / pyridine 3: 22 percent / NaOH, H2O2 / H2O; dioxane; ethyl acetate / 16 h / 100 °C View Scheme

: 335-95-5
sodium perfluorooctanoate

: 24010-46-6
perfluoro-2-heptene, trans isomer

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 95 percent / Heating 2: 22 percent Spectr. / CsF / dimethylformamide / 18 h / Ambient temperature View Scheme

Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) Specification

The CAS register number of Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) is 335-95-5. It also can be called as Pentadecafluorooctanoicacid,sodiumsalt and the systematic name about this chemical is sodium pentadecafluorooctanoate. The molecular formula about this chemical is C₈F₁₅NaO₂ and the molecular weight is 436.05.

Physical properties about Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) are: (1)ACD/LogP: 7.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 84.3; (6)ACD/BCF (pH 7.4): 81.13; (7)ACD/KOC (pH 5.5): 72.3; (8)ACD/KOC (pH 7.4): 69.58; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 37.3 Å²; (13)Flash Point: 62.1 °C; (14)Enthalpy of Vaporization: 46.77 kJ/mol; (15)Boiling Point: 188 °C at 760 mmHg; (16)Vapour Pressure: 0.274 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].FC(F)(C(F)(F)C([O-])=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
(2)InChI: InChI=1/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1
(3)InChIKey: LWHQXUODFPPQTL-REWHXWOFAW
(4)Std. InChI: InChI=1S/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1
(5)Std. InChIKey: LWHQXUODFPPQTL-UHFFFAOYSA-M

Product Name

SODIUM PERFLUOROOCTANOATE

Synthetic route

Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) Specification

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