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Isoprothiolane

Isoprothiolane structure

CAS No:
50512-35-1
Formula:
C12H18O4S2
Chemical Name:
Isoprothiolane
Synonyms:
Propanedioic acid,2-(1,3-dithiolan-2-ylidene)-,1,3-bis(1-methylethyl) ester;Propanedioic acid,1,3-dithiolan-2-ylidene-,bis(1-methylethyl) ester;NNF 109;Diisopropyl 1,3-dithiolan-2-ylidenemalonate;IPT;IPT (pesticide);Isoprothiolane;Fuji-one;NKK 100;1135443-34-3
Categories:
Agrochemicals > Fungicides

Description

Solid

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 a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.

Isoprothiolane Basic Attributes

Molecular Weight：

290.4

Exact Mass：

290.40

EC Number：

610-537-8

UNII：

88HCS898G6

DSSTox ID：

DTXSID8058110

HScode：

2934100018

Characteristics

PSA：

103

XLogP3：

2.88

Density：

1.228 g/cm3

Melting Point：

54 °C

Boiling Point：

168 °C

Flash Point：

159ºC

Refractive Index：

1.546

Water Solubility：

In water, 0.054 mg/mL at 25 °C

Storage Conditions：

0-6°C

Vapor Pressure：

1.9 Pa (25 °C)

Toxicity：

Oral-Rat LD50: 1190 mg/kg; Oral-Mouse LD50: 1340 mg/kg

Flammability characteristics：

Combustion produces toxic sulfur oxide gas

Safety Information

Transport codes：

UN 3077 9 / PGIII

wgk germany：

hazard class code：

22-51/53

safety instructions：

Marks：

Xn,N

Storage features：

The warehouse is ventilated, low temperature and dry; stored and transported separately from food materials

Precautionary statement(s)：

P273, P391, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 143 companies from 1 notifications to the ECHA C&L Inventory.|H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]|P273, P391, and P501

Toxicity

Toxicity class：

practically nontoxic

Bioconcentration：

37.15

Drug Information

MeSH Entry Terms：

diisopropyl 1,3-dithiolan-2-ylidenemalonate

Isoprothiolane Use and Manufacturing

Methods of Manufacturing

In an aqueous solution of sodium hydroxide (8g of sodium hydroxide dissolved in 50mL of water), mix a mixture of 7.6g (0.1mol) carbon disulfide and 18.8g (0.1mol) diisopropylmalonate at 10～20℃ . After the dropwise addition, after stirring at room temperature for 1 h, 120 mL of water and 50 g (0.5 mol) of 1, 2-dichloroethane were added, and heated to 40-60°C. After the reaction was completed, it was extracted with ether, washed with water, dried, and distilled to remove excess 1, 2-dichloroethane and ether to obtain 24.5 g of yellow-white crystalline rice plague, with a yield of 84.5%. Recrystallize with n-hexane to obtain pure product with mp of 51～52℃.

Uses

Isoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.

Use Classification：

Agrochemicals -> Fungicides

Computed Properties

Molecular Weight:290.4
XLogP3:3.3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:290.06465140
Monoisotopic Mass:290.06465140
Topological Polar Surface Area:103
Heavy Atom Count:18
Complexity:329
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Hexane

Isopropanol

Benzene

Sulfuric acid

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