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Cas Database |
| Name |
2-[Di(methylthio)methylidene]malononitrile |
EINECS | N/A |
| CAS No. | 5147-80-8 | Density | 1.256 g/cm3 |
| PSA | 98.18000 | LogP | 1.97116 |
| Solubility | N/A | Melting Point |
76-78°C |
| Formula | C6H6 N2 S2 | Boiling Point | 248.3 °C at 760 mmHg |
| Molecular Weight | 170.259 | Flash Point | 103.9 °C |
| Transport Information | 3439 | Appearance | orange |
| Safety | 26-36/37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols | R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.; |
| Synonyms |
Malononitrile,carbonyl-, dimethyl mercaptole (6CI,7CI,8CI); Propanedinitrile,[bis(methylthio)methylene]- (9CI); 1,1-Dicyano-2,2-bis(methylthio)ethene;1,1-Dicyano-2,2-bis(methylthio)ethylene;2,2-Bis(methylthio)-1,1-ethylenedicarbonitrile;2-Cyano-3,3-bis(methylthio)acrylonitrile;2-[Bis(methylsulfanyl)methylene]propanedinitrile;2-[Bis(methylthio)methylene]malononitrile;3,3-(Bismethylthio)-2-cyanoacronitrile;3,3-Bis(methylthio)-2-cyanoacrylonitrile;3,3-Di(methylthio)-2-cyanoacrylonitrile; NSC 202533;[2-Cyano-3,3-di(methylthio)]acrylonitrile;[Bis(methylthio)methylene]malononitrile; [Bis(methylthio)methylene]propanedinitrile;[Bis(methylthio)methylidene]propanedinitrile |
Article Data | 41 |
2-[Di(methylthio)methylidene]malononitrile Synthetic route
- 75-15-0
carbon disulfide
- 109-77-3
malononitrile
- 74-88-4
methyl iodide
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate; tetrabutylammomium bromide In benzene at 60℃; for 3h; | 100% |
| Stage #1: malononitrile With potassium carbonate In dimethyl sulfoxide at 20℃; for 0.166667h; Large scale reaction; Stage #2: carbon disulfide In dimethyl sulfoxide at 0 - 22℃; for 0.5h; Large scale reaction; Stage #3: methyl iodide In dimethyl sulfoxide at 5 - 20℃; Large scale reaction; | 99% |
| Stage #1: carbon disulfide; malononitrile With potassium carbonate In dimethyl sulfoxide at 0 - 20℃; for 2h; Stage #2: methyl iodide In dimethyl sulfoxide at 0 - 20℃; for 12h; | 93.9% |
- 4777-48-4
potassium 1,1-dicyanoethylene-2,2-ditholate
- 74-88-4
methyl iodide
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| In water at 25 - 30℃; for 72h; | 89% |
- 106719-99-7
disodium iso-maleonitriledithiolate monohydrate
- 74-88-4
methyl iodide
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| 86% |
- 75-15-0
carbon disulfide
- 77-78-1
dimethyl sulfate
- 109-77-3
malononitrile
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; malononitrile With sodium ethanolate In ethanol at 20℃; for 1h; Stage #2: dimethyl sulfate In ethanol | 85% |
| Stage #1: malononitrile With potassium hydroxide In water; N,N-dimethyl-formamide at 0 - 20℃; for 2h; Stage #2: carbon disulfide In water; N,N-dimethyl-formamide at 20℃; for 1.5h; Stage #3: dimethyl sulfate In water; N,N-dimethyl-formamide at 0 - 20℃; for 4h; | 85% |
| (i) NaOMe, MeOH, (ii) /BRN= 635994/; Multistep reaction; | |
| Stage #1: malononitrile With potassium hydroxide at 20℃; Stage #2: carbon disulfide Stage #3: dimethyl sulfate |
| Conditions | Yield |
|---|---|
| In methanol |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 42717-51-1
2,2-Dicyano-1-mercapto-ethenethiolatetetrabutyl-ammonium;
- 74-88-4
methyl iodide
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide |
- 20602-68-0
potassium (2,2-dicyano-1-methylsulfanylethen-1-yl)thiolate
- 74-88-4
methyl iodide
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| In ethanol |
- 18771-14-7
dimercaptomethylene-malononitrile
- 77-78-1
dimethyl sulfate
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide for 2h; Ambient temperature; Yield given; |
- 4885-93-2
2-(2,4-dithia-1,5-disodapentan-3-ylidene)propanedinitrile
- 5147-80-8
[Bis(methylthio)methylene]malononitrile
| Conditions | Yield |
|---|---|
| In isopropyl alcohol Heating; |
2-[Di(methylthio)methylidene]malononitrile Chemical Properties
Molecule structure of Propanedinitrile,2-[bis(methylthio)methylene]- (CAS NO.5147-80-8):
IUPAC Name: 2-[Bis(methylsulfanyl)methylidene]propanedinitrile
Molecular Weight: 170.25524 [g/mol]
Molecular Formula: C6H6N2S2
XLogP3-AA: 1.4
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 169.99724
MonoIsotopic Mass: 169.99724
Topological Polar Surface Area: 47.6
Heavy Atom Count: 10
Index of Refraction: 1.584
Molar Refractivity: 45.41 cm3
Molar Volume: 135.4 cm3
Surface Tension: 54.6 dyne/cm
Density: 1.256 g/cm3
Melting Point: 76-78 °C
Flash Point: 103.9 °C
Enthalpy of Vaporization: 48.54 kJ/mol
Boiling Point: 248.3 °C at 760 mmHg
Vapour Pressure: 0.0245 mmHg at 25 °C
Canonical SMILES: CSC(=C(C#N)C#N)SC
InChI: InChI=1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
InChIKey: FICQFRCPSFCFBY-UHFFFAOYSA-N
Product Categories of Propanedinitrile,2-[bis(methylthio)methylene]- (CAS NO.5147-80-8): Small molecule; Aliphatics
2-[Di(methylthio)methylidene]malononitrile Safety Profile
Hazard Codes: 
T, 
Xi
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
RIDADR: 3439
Hazard Note: Toxic
HazardClass: IRRITANT
2-[Di(methylthio)methylidene]malononitrile Specification
Propanedinitrile,2-[bis(methylthio)methylene]-(CAS NO.5147-80-8) is also called (Bis(methylthio)methylene)propanedinitrile ; Propanedinitrile, (bis(methylthio)methylene)- ; [Bis(methylsulfanyl)methylene]malononitrile ; [Bis(Methylthio)Methylene]Malononitrile ; Propanedinitrile, (bis(methylthio)methylene)- ; [Bis(methylsulfanyl)methylidene]propanedinitrile .
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