HuagongsheHuagongshe Chemistry Print Report · For research reference only
Isoprothiolane
IPT · Propanedioicacid,1,3-dithiolan-2-ylidene-,bis(1-methylethyl)ester · Di-isopropyl 1,3-dithiolane-2-ylidenemalonate · fuji1 · nkk100 · Fuji 1 · ISORAN · VIFUSI
Identifiers & Physical Properties
| CAS No. | 50512-35-1 |
|---|---|
| Molecular formula | C12H18O4S2 |
| Average molar mass | 290.4 g/mol |
| Monoisotopic mass | 290.0646514 g/mol |
| SMILES | CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 |
| InChIKey | UFHLMYOGRXOCSL-UHFFFAOYSA-N |
| PubChem CID | 39681 |
| ChEMBL | CHEMBL35280 |
| ChEBI | CHEBI:6047 |
| EC No. | 610-537-8 |
| DTXSID | DTXSID8058110 |
Chemical & Physical Properties
| XLogP | 3.3 |
|---|---|
| Topological polar surface area | 103 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 6 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 329 |
| LogP (partition coefficient) | 2.88 |
| Solubility | 0.054 mg/mL at 25 °CChloroform (Slightly), Ethyl Acetate (Slightly)54 mg l-1 (25 °C) |
| Melting point | 50 - 54.5 °C54°C |
| Physical Description | Solid |
| Kovats Retention Index | 21982167217521772154.321942164.23254 |
| Boiling point | 402.48°C (rough estimate) |
| Density | 1.3402 (rough estimate) |
| Vapor pressure | 1.9 Pa (25 °C) |
| Refractive index | 1.4950 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,2-8°C |
| Physical state | Solid |
| Color | Light yellow to yellow |
| BRN | 2128528 |
| Henry's law constant | 9.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Major applications | agricultureenvironmental |
| InChI | 1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 |
| InChIKey | UFHLMYOGRXOCSL-UHFFFAOYSA-N |
| SMILES | CC(C)OC(=O)\C(C(=O)OC(C)C)=C1/SCCS1 |
| CAS DataBase Reference | 50512-35-1(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 88HCS898G6 |
| NIST Chemistry Reference | Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester(50512-35-1) |
| EPA Substance Registry System | Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester (50512-35-1) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312-P330-P501 |
| Hazard symbols | Xn,N |
| Risk statements (R) | 22-51/53 |
| Safety statements (S) | 61 |
| UN transport number | UN 3077 9 / PGIII |
| Water hazard class (WGK) | 3 |
| Customs code | 29341000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
| Toxicity | LD50 oral in rabbit: 2320mg/kg |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H411 (33.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 83 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | 2002/2076 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Aquatic Chronic 2 (33.7%)Acute toxicity (Oral) - Category 4Acute toxicity (Inhalation: Dusts and mists) - Category 4Serious eye damage/eye irritation - Category 2BHazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2 |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3077 9 / PGIII |
| Customs code | 29341000 |
| Toxicity | LD50 oral in rabbit: 2320mg/kg |
| Risk statements (R) | 22-51/53 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,N |
| Safety statements (S) | 61 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P264-P270-P301+P312-P330-P501 |
Applications & Uses
Uses
Isoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.
Uses
Isoprothiolane is a fungicide that is used to control rice blast (Pyriculuriu aryzae), rice stem rot and Fusarium leaf spot on rice. It also reduces the plant-hopper population on rice.