1-Dodecanethiol, sodiumsalt (1:1) supplier

Name
sodium dodecane-1-thiolate
EINECS 248-141-9
CAS No. 26960-77-0
Article Data4
CAS DataBase
Density
Solubility
Melting Point
Formula C₁₂H₂₅NaS
Boiling Point 275.3 °C at 760 mmHg
Molecular Weight 224.386
Flash Point 87.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Dodecanethiol,sodium salt (8CI,9CI);Sodium 1-dodecanethiolate;Sodium dodecanethiolate;Sodium dodecylthiolate;Sodium dodecane-1-thiolate;
PSA 0.00000
LogP 4.45420

Synthetic route

: 112-55-0
1-dodecylthiol

: 26960-77-0
sodium dodecanethiolate

Conditions

Conditions	Yield
With sodium hydride In diethyl ether
With sodium hydride In N,N-dimethyl-formamide at 5 - 25℃; for 1h; Inert atmosphere; Schlenk technique;
With sodium hydride In diethyl ether; mineral oil at 5℃; for 0.166667h;

: 124-41-4
sodium methylate

: 112-55-0
1-dodecylthiol

: 26960-77-0
sodium dodecanethiolate

Conditions

Conditions	Yield
In methanol at 20℃; for 0.25h;

: 26960-77-0
sodium dodecanethiolate

: 120-82-1
1,2,4-Trichlorobenzene

: 1,2,4-tris(n-dodecylthio)benzene

Conditions

Conditions	Yield
In various solvent(s) at 180℃; for 20h;	96%
In various solvent(s) at 180℃; for 20h; Product distribution; Mechanism; var. temp.; var. solvents; other subst. chlorobenzenes; other thiolates;

: 605-48-1
9,10-dichloroanthracene

: 26960-77-0
sodium dodecanethiolate

: 9,10-bis(1-dodecylthio)anthracene

Conditions

Conditions	Yield
In various solvent(s) at 169℃; for 23h;	95%

: 118-74-1
hexachlorobenzene

: 26960-77-0
sodium dodecanethiolate

: 99147-89-4
hexakis(n-dodecylthio)benzene

Conditions

Conditions	Yield
In various solvent(s) at 128℃; for 24h;	95%
In N,N,N,N,N,N-hexamethylphosphoric triamide Yield given;

: 26960-77-0
sodium dodecanethiolate

: 85296-24-8
1-nitro-1,2-diphenyl-2-phenylthioethene

: 1,2-diphenyl-2-dodecylthio-1-nitroethene

Conditions

Conditions	Yield
In methanol at 20℃; for 1.25h;	91%

: 201230-82-2
carbon monoxide

: 1591-31-7
4-iodo-biphenyl

: 26960-77-0
sodium dodecanethiolate

: 1213298-47-5
S-dodecyl biphenyl-4-carbothioate

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; 1-dodecylthiol In tetrahydrofuran at 60℃; under 7600.51 Torr; for 24h; Autoclave;	90%

...Expand

: 201230-82-2
carbon monoxide

: 696-62-8
para-iodoanisole

: 26960-77-0
sodium dodecanethiolate

: 86763-33-9
S-(n-dodecyl) 4-methoxybenzothioate

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; 1-dodecylthiol In tetrahydrofuran at 60℃; under 7600.51 Torr; for 24h; Autoclave;	88%

...Expand

: 95-94-3
1,2,4,5-tetrachlorobenzene

: 26960-77-0
sodium dodecanethiolate

: 1,2,4,5-tetrakis(n-dodecylthio)benzene

Conditions

Conditions	Yield
In various solvent(s) at 162℃; for 22h;	86%

: 26960-77-0
sodium dodecanethiolate

: 3674-13-3
2,3-dibromopropionic acid ethyl ester

: ethyl 2,3-bis(n-dodecylthio)propionate

Conditions

Conditions	Yield
In ethanol at 70℃; for 4h; Substitution;	82%

: C44H56Fe2N4

: 26960-77-0
sodium dodecanethiolate

: C46H77FeN2S2(1-)*Na(1+)

Conditions

Conditions	Yield
In tetrahydrofuran-d8 at 20℃; for 3h; Inert atmosphere; Glovebox;	82%

: 90-11-9
1-Bromonaphthalene

: 26960-77-0
sodium dodecanethiolate

: 1-(1-dodecylthio)naphthalene

Conditions

Conditions	Yield
In various solvent(s) at 175℃; for 22h;	81%

: 26960-77-0
sodium dodecanethiolate

: 137908-45-3
2-p-chlorophenylthio-1-nitro-1,2-diphenylethene

: 1,2-diphenyl-2-dodecylthio-1-nitroethene

Conditions

Conditions	Yield
In methanol at 20℃; for 1.08333h;	81%

: 26960-77-0
sodium dodecanethiolate

: 1-nitro-1,2-diphenyl-2-(4-tolylsulfonyl)ethene

: 1,2-diphenyl-2-dodecylthio-1-nitroethene

Conditions

Conditions	Yield
In methanol at 20℃; for 1.58333h;	80%

: 16567-18-3
8-bromoquinoline

: 26960-77-0
sodium dodecanethiolate

: 113749-84-1
8-(dodecylthio)quinoline

Conditions

Conditions	Yield
With potassium hydroxide In dimethyl sulfoxide at 20 - 80℃; Inert atmosphere; Sealed tube;	80%

: 615-37-2
ortho-methylphenyl iodide

: 201230-82-2
carbon monoxide

: 26960-77-0
sodium dodecanethiolate

: 1213298-48-6
S-(n-dodecyl) 2-methylbenzothioate

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; 1-dodecylthiol In tetrahydrofuran at 60℃; under 7600.51 Torr; for 24h; Autoclave;	79%

...Expand

: 591-50-4
iodobenzene

: 201230-82-2
carbon monoxide

: 26960-77-0
sodium dodecanethiolate

: 86763-30-6
S-(n-dodecyl) benzothioate

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; 1-dodecylthiol In tetrahydrofuran at 60℃; under 7600.51 Torr; for 24h; Autoclave;	78%

...Expand

: 26960-77-0
sodium dodecanethiolate

: 1-nitro-2-p-tolylsulfonyl-1,2-diphenylethene

: 1,2-diphenyl-2-dodecylthio-1-nitroethene

Conditions

Conditions	Yield
In methanol at 20℃; for 1h;	76%

: 367-23-7
1,2,4-trifluorobenzene

: 26960-77-0
sodium dodecanethiolate

: 1,2,4-tris(n-dodecylthio)benzene

Conditions

Conditions	Yield
In various solvent(s) at 150℃; for 19h;	75%

: 615-54-3
1,2,4-tribromobenzene

: 26960-77-0
sodium dodecanethiolate

: 1,2,4-tris(n-dodecylthio)benzene

Conditions

Conditions	Yield
In various solvent(s) at 157℃; for 20h;	68%

: 26960-77-0
sodium dodecanethiolate

: 629628-19-9
2-(6-ethoxy-2-benzothiazolylthio)-1-nitro-1-phenylethene

: 2-dodecylthio-1-nitro-1-phenylethene

Conditions

Conditions	Yield
In methanol at 20℃; for 0.5h;	68%

: 26960-77-0
sodium dodecanethiolate

: 2-(2-benzothiazolylthio)-1-nitro-1,2-diphenylethene

: 1,2-diphenyl-2-dodecylthio-1-nitroethene

Conditions

Conditions	Yield
In methanol at 20℃; for 1h;	67%

: 96-21-9
1,3-dibromo-2-hydroxypropane

: 26960-77-0
sodium dodecanethiolate

A 1,3-Bis-(dodecylmercapto)-propyl-1-phosphoric acid monocholine ester: 1,3-Bis-(dodecylmercapto)-propyl-1-phosphoric acid monocholine ester

B: 59852-53-8
1,3-bis-(dodecylmercapto)-2-propanol

Conditions

Conditions	Yield
In N-methyl-acetamide	A 67% B n/a

...Expand

: 3229-00-3
pentaerythritol tetrabromide

: 26960-77-0
sodium dodecanethiolate

: 105198-24-1
1,3-bis-dodecylmercapto-2,2-bis-(dodecylmercapto-methyl)-propane

Conditions

Conditions	Yield
In methanol; water for 5h; Heating;	63%

: 106-46-7
para-dichlorobenzene

: 26960-77-0
sodium dodecanethiolate

: 4115-60-0
1,4-bis(n-dodecylthio)benzene

Conditions

Conditions	Yield
In various solvent(s) at 157℃; for 20h;	63%

: 26960-77-0
sodium dodecanethiolate

: 105198-26-3
3-(bromomethyl)-3-(dodecylthiomethyl)thietane

: 105198-27-4
3,3-bis(dodecylthiomethyl)thietane

Conditions

Conditions	Yield
In ethanol	60%

: 637-87-6
1-Chloro-4-iodobenzene

: 201230-82-2
carbon monoxide

: 26960-77-0
sodium dodecanethiolate

: 4906-36-9
S-(n-dodecyl) 4-chlorobenzothioate

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; 1-dodecylthiol In tetrahydrofuran at 60℃; under 7600.51 Torr; for 24h; Autoclave;	54%

...Expand

: 26960-77-0
sodium dodecanethiolate

: 93413-77-5, 272788-06-4, 273720-73-3
N,N-didesmethylvenlafaxine

A: 149289-29-2
N,N-Didesmethyldesvenlafaxine

B: 3698-89-3
dodecyl methyl sulfide

C: 93413-62-8
O-desmethylvenlafaxine

D: 112-55-0
1-dodecylthiol

Conditions

Conditions	Yield
In decaethylene glycol at 190℃; for 3h; Product distribution / selectivity;	A 52% B n/a C n/a D n/a

...Expand

: 109-99-9
tetrahydrofuran

: C44H56Fe2N4

: 26960-77-0
sodium dodecanethiolate

: C60H87Fe2N4NaO4S

Conditions

Conditions	Yield
at 20℃; for 5h; Inert atmosphere; Glovebox;	51.1%

...Expand

: 26960-77-0
sodium dodecanethiolate

: 137908-43-1
2-(4-chlorophenylthio)-1-nitro-1-phenylethene

A: 2757-37-1
didodecyl disulfide

B: 2-p-chlorophenylthio-2-dodecylthio-1-nitro-1-phenylethane

Conditions

Conditions	Yield
In methanol at -10 - 0℃; for 1h;	A 40% B 50%

...Expand

: 129946-88-9
Umemoto's reagent

: 26960-77-0
sodium dodecanethiolate

A: 2757-37-1
didodecyl disulfide

B: 129922-44-7
1-[(trifluoromethyl)thio]dodecane

Conditions

Conditions	Yield
In tetrahydrofuran for 0.5h; Ambient temperature;	A 30% B 47%

...Expand

: 26960-77-0
sodium dodecanethiolate

: 137908-43-1
2-(4-chlorophenylthio)-1-nitro-1-phenylethene

A: 2757-37-1
didodecyl disulfide

B: 2-dodecylthio-1-nitro-1-phenylethene

C: 2-p-chlorophenylthio-2-dodecylthio-1-nitro-1-phenylethane

Conditions

Conditions	Yield
In methanol at 20℃; for 0.0833333h;	A 7% B 33% C 44%

...Expand

1-Dodecanethiol, sodiumsalt (1:1) Specification

The 1-Dodecanethiol, sodiumsalt (1:1), with the CAS registry number 26960-77-0, is also known as Sodium 1-dodecanethiolate. Its EINECS number is 248-141-9. This chemical's molecular formula is C₁₂H₂₅NaS and molecular weight is 224.38. What's more, its systematic name is sodium dodecane-1-thiolate.

Physical properties of 1-Dodecanethiol, sodiumsalt (1:1) are: (1)ACD/LogP: 6.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.56; (4)ACD/LogD (pH 7.4): 6.56; (5)ACD/BCF (pH 5.5): 57110.85; (6)ACD/BCF (pH 7.4): 57072.86; (7)ACD/KOC (pH 5.5): 88397.45; (8)ACD/KOC (pH 7.4): 88338.66 ; (9)#Freely Rotating Bonds: 11; (10)Polar Surface Area: 38.8 Å²; (11)Flash Point: 87.8 °C; (12)Enthalpy of Vaporization: 49.31 kJ/mol; (13)Boiling Point: 275.3 °C at 760 mmHg; (14)Vapour Pressure: 0.00861 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCC[S-].[Na+]
(2)InChI: InChI=1S/C12H26S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;/h13H,2-12H2,1H3;/q;+1/p-1
(3)InChIKey: XRZRPHKMCVBSLA-UHFFFAOYSA-M

Product Name

sodium dodecane-1-thiolate

Synthetic route

1-Dodecanethiol, sodiumsalt (1:1) Specification

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