Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
이소프로티올란
이소프로티올란 · IPT · Propanedioicacid,1,3-dithiolan-2-ylidene-,bis(1-methylethyl)ester · Di-isopropyl 1,3-dithiolane-2-ylidenemalonate · fuji1 · nkk100 · Fuji 1 · ISORAN
식별자 및 물리적 특성
| CAS No. | 50512-35-1 |
|---|---|
| 분자식 | C12H18O4S2 |
| 평균 분자량 | 290.4 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 이소프로티올란 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 103 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 329 |
| LogP(분배 계수) | 2.88 |
| 용해도 | 0.054 mg/mL at 25 °C클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 녹는점 | 50 - 54.5 °C54°C |
| Physical Description | Solid |
| Kovats Retention Index | 21982167217521772154.321942164.23254 |
| 끓는 점 | 402.48°C (rough estimate) |
| 밀도 | 1.3402 (rough estimate) |
| 증기압 | 1.9 Pa (25 °C) |
| 굴절률 | 1.4950 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,2-8°C |
| 물리적 상태 | Solid |
| 용해도 | 54mg l-1(25°C) |
| 색상 | Light yellow to yellow |
| BRN | 2128528 |
| 헨리 상수 | 9.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 주요 응용 | 농업환경 |
| 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 |
| NIST | Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester(50512-35-1) |
| EPA | Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester (50512-35-1) |
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 3077 9 / PGIII |
| 독성 | LD50 oral in rabbit: 2320mg/kg |
| 관세 코드 | 29341000 |
| 위험 문구(R) | 22-51/53 |
| 위험 표시 | Xn,N |
| 안전 문구(S) | 61 |
| 기존화학 물질 | KE-10949 |
| 위험 등급 | Acute Tox. 4 Oral |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Isoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.