HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(Methyldithiocarbonyl)imidazole
Methyl 1H-iMidazole-1-carbodithioate · 1-(METHYLDITHIOCARBONYL)IMIDAZOLE · methyl imidazole-1-carbodithioate · 1-(Methyldithiocarbonyl)iMidazole 97% · 1H-IMIDAZOLE-1-CARBODITHIOIC ACID METHYL ESTER · 1H-Imidazole-1-carbodithioic acid methyl ester, GC 97%
Identifiers & Physical Properties
| CAS No. | 74734-11-5 |
|---|---|
| Molecular formula | C5H6N2S2 |
| Average molar mass | 158.2 g/mol |
| Monoisotopic mass | 157.99724019 g/mol |
| SMILES | CSC(=S)n1ccnc1 |
| InChIKey | ZSKBYJIWBCCFMF-UHFFFAOYSA-N |
| PubChem CID | 11062662 |
| ChEMBL | CHEMBL3086193 |
| EC No. | 627-768-5 |
| DTXSID | DTXSID40453753 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 75.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 116 |
| Melting point | 29-33 °C |
| Boiling point | 285.4±23.0 °C(Predicted) |
| Density | 1.294 at 25 °C |
| Refractive index | n20/D 1.6741 |
| Flash point | 110 °C |
| Storage conditions | -20°C Freezer, Under inert atmosphere |
| Solubility | Acetonitrile (Slightly), Chloroform (Slightly) |
| Physical state | Oil |
| pKa (acidity coefficient) | 2.19±0.10(Predicted) |
| Color | Yellow to Dark Yellow |
| Stability | Stable under recommended storage conditions., Stable Under Recommended Storage C |
| InChI | 1S/C5H6N2S2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3 |
| InChIKey | ZSKBYJIWBCCFMF-UHFFFAOYSA-N |
| SMILES | CSC(=S)n1ccnc1 |
| UNSPSC Code | 12352005 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H317-H318-H335 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 22-37/38-41-43 |
| Safety statements (S) | 26-36/37/39 |
| Water hazard class (WGK) | 3 |
| Customs code | 2933299090 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 2933299090 |
| Risk statements (R) | 22-37/38-41-43 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-36/37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H317-H318-H335 |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
Applications & Uses
Uses
1-(Methyldithiocarbonyl)imidazole is a thiocarbonyl transfer agent used in the synthesis of 3,5- and 1,3,5-substituted 2-thiohydantoins.