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26960-77-0

Basic Information
CAS No.: 26960-77-0
Name: sodium dodecane-1-thiolate
Article Data: 4
Molecular Structure:
Molecular Structure of 26960-77-0 (sodium dodecane-1-thiolate)
Formula: C12H25NaS
Molecular Weight: 224.386
Synonyms: 1-Dodecanethiol,sodium salt (8CI,9CI);Sodium 1-dodecanethiolate;Sodium dodecanethiolate;Sodium dodecylthiolate;Sodium dodecane-1-thiolate;
EINECS: 248-141-9
Boiling Point: 275.3 °C at 760 mmHg
Flash Point: 87.8 °C
PSA: 0.00000
LogP: 4.45420
Synthetic route
112-55-0

1-dodecylthiol

26960-77-0

sodium dodecanethiolate

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