이소프로티올란
Isoprothiolane
기본 정보
- CAS
50512-35-1- 표준 SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1- InChIKey
UFHLMYOGRXOCSL-UHFFFAOYSA-N- 분자식
- C12H18O4S2
- 평균 분자량
- 290.4 g/mol
- 단동위원소 질량
- 290.0646514
개요
Isoprothiolane is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is an isopropyl ester, a malonate ester and a member of dithiolanes. It is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane.
이름 및 식별자
- 우선 이름
- Isoprothiolane
- IUPAC
- dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
- 현지명
- 이소프로티올란
- 영어명
- Isoprothiolane
- 분자식
- C12H18O4S2
- 분자량
- 290.4
이름 및 동의어
ISOPROTHIOLANE50512-35-1Fuji-oneNKK 100bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioateDi-isopropyl 1,3-dithiolane-2-ylidenemalonatediisopropyl 1,3-dithiolan-2-ylidenemalonatePropanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) esterDTXSID8058110NNF 10988HCS898G6di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate
이름 더 보기
이소프로티올란IPTPropanedioicacid,1,3-dithiolan-2-ylidene-,bis(1-methylethyl)esterfuji1nkk100Fuji 1ISORANVIFUSINNF-109
CHEBI:60471,3-Dithiolan-2-ylidenepropanedioic acid, bis(1-methylethyl) ester1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioateRefChem:792266DTXCID7031878FudiolanDiisopropyl 2-(1,3-dithiolan-2-ylidene)malonateFujione
데이터베이스 식별자
- CAS
50512-35-1- PubChem CID
- 39681
- DTXSID
DTXSID8058110- ChEMBL
CHEMBL35280- ChEBI
CHEBI:6047- UNII
- 88HCS898G6
- EC Number
- 610-537-8
- Nikkaji
- J3.513K
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 329
실험 및 물리화학적 성질
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Pesticide (Isoprothiolane) -> USDA PDB
LogP
2.88
3.3
Solubility0.054 mg/mL at 25 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point50 - 54.5 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 54 °C · 54°C
- 끓는 점
- 402.48 °C · 402.48°C (rough estimate)
- 밀도
- 1.3402 · 1.3402 (rough estimate)
- 증기압
- 1.9 Pa · 1.9 Pa (25 °C)
- 굴절률
- 1.495 · 1.4950 (estimate)
- 저장 조건
- 2 · Keep in dark place,Sealed in dry,2-8°C
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- Solid
- 수용성
- 54 mg · 54mg l-1(25°C)
- 색상
- Light yellow to yellow
- BRN
- 2128528 · 2128528
- Henry's Law Constant
- 9.8 · 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
- 1 · Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester(50512-35-1)
- EPA
- 1 · Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester (50512-35-1)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information2002/2076
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
Hazardous to the aquatic environment (Acute) - Category 2
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- 독성
- LD50 oral in rabbit: 2320mg/kg
- HS 번호
- 29341000
- risk_code
- 22-51/53
- hazard_code
- Xn,N
- safety_code
- 61
- 기존화학 물질
- KE-10949
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsMembrane
응용 분야
용도Isoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.
상·하류 제품 정보
상류 원료
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