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Name	1-Dodecanethiol, sodiumsalt (1:1)	EINECS	248-141-9
CAS No.	26960-77-0	Density	N/A
PSA	0.00000	LogP	4.45420
Solubility	N/A	Melting Point	N/A
Formula	C₁₂H₂₅NaS	Boiling Point	275.3 °C at 760 mmHg
Molecular Weight	224.386	Flash Point	87.8 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1-Dodecanethiol,sodium salt (8CI,9CI);Sodium 1-dodecanethiolate;Sodium dodecanethiolate;Sodium dodecylthiolate;Sodium dodecane-1-thiolate;	Article Data	4

1-Dodecanethiol, sodiumsalt (1:1) 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%

: 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%

: 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%

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

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