Grundinformationen
- 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
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-ylidenepropanedioatePropanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) esterDi-isopropyl 1,3-dithiolane-2-ylidenemalonatediisopropyl 1,3-dithiolan-2-ylidenemalonateDTXSID8058110NNF 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
50512-35-1- PubChem CID
- 39681
- DTXSID
DTXSID8058110- ChEMBL
CHEMBL35280- ChEBI
CHEBI:6047- UNII
- 88HCS898G6
- EC Number
- 610-537-8
- Nikkaji
- J3.513K
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
LogP2.88
Solubility0.054 mg/mL at 25 °C
Melting Point50 - 54.5 °C
Physical DescriptionSolid
Kovats Retention Index
2198；2167；2175；2177；2154.3；2167；2194；2164.2
3254
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)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- Aggregatzustand
- Solid
- Wasserlöslichkeit
- 54 mg · 54 mg l-1 (25 °C)
- Farbe
- 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)
- Major Application
- 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 Datenbank
- 50512 · 50512-35-1(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester(50512-35-1)
- EPA chemische Informationen
- 1 · Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester (50512-35-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (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.
Gefahrenhinweise
Regulatory Information2002/2076
Hazard Classes and Categories
Acute Tox. 4 (100%)；Aquatic Chronic 2 (33.7%)
Acute toxicity (Oral) - Category 4；Acute toxicity (Inhalation: Dusts and mists) - Category 4；Serious eye damage/eye irritation - Category 2B；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Regulatorische Informationen
Regulatory Information2002/2076
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.
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