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| CAS No.: | 556-64-9 |
|---|---|
| Name: | Methyl thiocyanate |
| Article Data: | 51 |
| Molecular Structure: | |
|
|
|
| Formula: | C2H3 N S |
| Molecular Weight: | 73.1185 |
| Synonyms: | Methylsulfocyanate; Methyl thiocyanate; NSC 9368 |
| EINECS: | 209-134-6 |
| Density: | 1.06 |
| Melting Point: | -5 ºC |
| Boiling Point: | 131 ºC |
| Flash Point: | 38 ºC |
| Solubility: | Practically insoluble in water |
| Appearance: | CLEAR COLOURLESS TO LIGHT YELLOW LIQUID |
| Hazard Symbols: |
|
| Risk Codes: | R10;R23/24/25 |
| Safety: | Poison by ingestion, intravenous, and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also THIOCYANATES. |
| PSA: | 49.09000 |
| LogP: | 0.83048 |
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| Conditions | Yield |
|---|---|
| With poly(vinylbenzyltriphenylphosphonium chloride) In benzene for 2h; Heating; | 88% |
- 75532-40-0
dimethyl phosphoroisothiocyanatidite
- 431-03-8
dimethylglyoxal
A
- 556-64-9
methyl thiocyanate
B
- 933-43-7
2-methoxy-4,5-dimethyl-[1,3,2]dioxaphosphole 2-oxide
| Conditions | Yield |
|---|---|
| In dichloromethane at 0℃; | A n/a B 80% |
- 59103-08-1
3-methylsulfanyl-5,6-diphenyl-[1,4,2]dithiazine
A
- 556-64-9
methyl thiocyanate
B
- 23181-79-5
2,3,5,6-tetraphenyl-1,4-dithia-2,5-cyclohexadiene
C
- 501-65-5
diphenyl acetylene
| Conditions | Yield |
|---|---|
| In dichloromethane for 4h; Irradiation; | A n/a B 72% C n/a |
| In dichloromethane for 8h; Quantum yield; Mechanism; Irradiation; |
- 2911-22-0
6-methyl-4-oxo-2-thioxo-3,4-dihydro-2H-1,3-oxazine
- 74-88-4
methyl iodide
- 556-64-9
methyl thiocyanate
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 1h; Ambient temperature; | 64% |
- 79306-34-6
1-azido-2,2-dimethylcyclopropyl methylsulfide
A
- 556-64-9
methyl thiocyanate
C
- 79780-50-0
2-(methylthio)-3,3-dimethyl-1-azetine
D
- 115-11-7
isobutene
| Conditions | Yield |
|---|---|
| In tetrachloromethane for 3h; Heating; | A 30% B 6% C 63% D n/a |
| In tetrachloromethane for 3h; Rate constant; Heating; | A 30% B 6% C 63% D n/a |
| In tetrachloromethane for 3h; Heating; |
- 83319-07-7
C19H18NS(1+)*CNS(1-)
- 556-64-9
methyl thiocyanate
| Conditions | Yield |
|---|---|
| at 240℃; | 52% |
| Conditions | Yield |
|---|---|
| In hexane at 20℃; for 72h; | 50% |
- 333-20-0
potassium thioacyanate
A
- 110-01-0
thiophene
B
- 556-64-9
methyl thiocyanate
C
- 4430-36-8
erucin
D
- 41756-12-1
4-(methylthio)butyl thiocyanate
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 70℃; for 7h; Yields of byproduct given; | A n/a B n/a C n/a D 45% |
- 333-20-0
potassium thioacyanate
A
- 556-64-9
methyl thiocyanate
B
- 15394-33-9
methyl 4-(methylsulfanyl)butyl sulfide
C
- 86702-84-3
3-(methylthio)propyl thiocyanate
D
- 103707-78-4
1-(4-Methylsulfanyl-butylsulfanyl)-4-thiocyanato-butane
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 60℃; for 1.5h; | A 20% B 7% C 25% D 18% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 80℃; for 5h; Yields of byproduct given; | A n/a B n/a C 4% |
- Total:19 Page 1 of 1 1
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Chemistry
Molecule structure of Methyl thiocyanate (CAS NO.556-64-9) :
IUPAC Name: methyl thiocyanate
Molecular Weight: 73.11692 g/mol
Molecular Formula: C2H3NS
Density: 1.061 g/cm3
Melting Point: -5 °C
Boiling Point: 123.1 °C at 760 mmHg
Flash Point: 38.3 °C
Index of Refraction: 1.47
Molar Refractivity: 19.22 cm3
Molar Volume: 68.9 cm3
Polarizability: 7.62×10-24 cm3
Surface Tension: 37.6 dyne/cm
Enthalpy of Vaporization: 36.1 kJ/mol
log P (octanol-water): 0.730
Water Solubility: 4.27E+04 mg/L
Vapor Pressure: 12.1 mm Hg
Henry's Law Constant: 4.38E-05 atm-m3/mole
Atmospheric OH Rate Constant: 1.06E-12 cm3/molecule-sec
XLogP3-AA: 0.9
H-Bond Acceptor: 1
Exact Mass: 72.99862
MonoIsotopic Mass: 72.99862
Topological Polar Surface Area: 23.8
Heavy Atom Count: 4
Complexity: 41.2
Canonical SMILES: CSC#N
InChI: InChI=1S/C2H3NS/c1-4-2-3/h1H3
InChIKey: VYHVQEYOFIYNJP-UHFFFAOYSA-N
Storage Temp.: poison room
Merck: 6127
EINECS: 209-134-6
Uses
Methyl thiocyanate (CAS NO.556-64-9) is used as an agricultural insecticide, a fumigant and as a research chemical. No evidence of commercial production in the U.S. It is also used for the synthesis of pesticides, medicine and other fine chemicals.
Production
By the reaction of dimethyl sulfate and potassium cyanide sulfur derived. Be KSCN dissolved in water, dropwise dimethyl sulfate to control the temperature below 60 °C, about 3h dropping finish. And then continue stirring 2h. Place overnight. Taken by the water reservoir while the system was finished washing.
Toxicity Data With Reference
| 1. | orl-rat LD50:60 mg/kg | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,1036. | ||
| 2. | ipr-mus LD50:23 mg/kg | PCBPBS Pesticide Biochemistry and Physiology. 2 (1972),95. | ||
| 3. | ivn-mus LD50:18 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#02864 . | ||
| 4. | orl-cat LDLo:8500 µg/kg | MEIEDD Merck Index. 11 (1989),963. | ||
| 5. | scu-rbt LDLo:20 mg/kg | AEPPAE Naunyn-Schmiedebergs Archiv fuer Experimentelle Pathologie und Pharmakologie. 150 (1930),257. |
Consensus Reports
Reported in EPA TSCA Inventory. EPA Extremely Hazardous Substances List.
Safety Profile
Poison by ingestion, intravenous, and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also THIOCYANATES.
Hazard Codes: 
T
Risk Statements: 23/24/25-10-36/37
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
R10:Flammable.
R36/37:Irritating to eyes and respiratory system.
Safety Statements: 28A-27-26-16-45-36/37/39
S28:After contact with skin, wash immediately with plenty of soap-suds.
S27:Take off immediately all contaminated clothing.
S16:Keep away from sources of ignition.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN1992
RTECS: XL1575000
HazardClass: 3
PackingGroup: III
Hazardous Substances Data: 556-64-9(Hazardous Substances Data)
Specification
Methyl thiocyanate (CAS NO.556-64-9) is also called 4-03-00-00327 (Beilstein Handbook Reference) ; AI3-16178 ; BRN 1098357 ; HSDB 5691 ; Methane, thiocyanato- ; Methyl rhodanate ; Methyl sulfocyanate ; Methylrhodanid
; Methylthiokyanat ; NSC 9368 ; Thiocyanic acid, methyl ester . Methyl thiocyanate (CAS NO.556-64-9) is colorless liquid with an odor of onions and is very slightly soluble in water. Methyl thiocyanate is a moderately toxic liquid, flammable. Violent, possibly explosive oxidation reaction when mixed with chlorates, nitrates, nitric acid, organic or inorganic peroxides, perchlorates. On contact with mineral acids or acid fumes deadly toxic hydrogen cyanide gas is produced. When heated to decomposition or on contact with mineral acids, Methyl thiocyanate emits highly toxic fumes of nitriles, oxides of sulfur and nitrogen. Methyl thiocyanate is highly toxic if ingested. It is a rapidly acting poison. Methyl thiocyanate (CAS NO.556-64-9) is Incompatible with nitric acid. Violent reactions have occurred when mixed with chlorates, nitrates, nitric acid, organic peroxides, peroxides, potassium chlorate, and sodium chlorate. Methyl thiocyanate is volatile. So the storage environment should be ventilate, low-temperature and dry. Keep Methyl thiocyanate (CAS NO.556-64-9) separate from oxidants, acids, and food additives.