Isoprothiolane
Grundinformationen
- CAS
50512-35-1- Standard-SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1- InChIKey
UFHLMYOGRXOCSL-UHFFFAOYSA-N- Summenformel
- C12H18O4S2
- Durchschnittliche Molmasse
- 290,4 g/mol
- Monoisotopische Masse
- 290,0646514
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Isoprothiolane
- IUPAC
- dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
- Englischer Name
- Isoprothiolane
- Summenformel
- C12H18O4S2
- Molmasse
- 290.4
Namen und Synonyme
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
Weitere Namen anzeigen
IPTPropanedioicacid,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
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 103 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 329
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 54 °C · 54°C
- Siedepunkt
- 402.48 °C · 402.48°C (rough estimate)
- Dichte
- 1.3402 · 1.3402 (rough estimate)
- Dampfdruck
- 1.9 Pa · 1.9 Pa (25 °C)
- Brechungsindex
- 1.495 · 1.4950 (estimate)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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)
Gefahrenhinweise
Regulatory Information2002/2076
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
Hazardous to the aquatic environment (Acute) - Category 2
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29341000
- risk_code
- 22-51/53
- Toxizität
- LD50 oral in rabbit: 2320mg/kg
- hazard_code
- Xn,N
- safety_code
- 61
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Anwendungen
VerwendenIsoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
4
Notizen zur Verbindung
Wird geladen…