Isoprothiolane, min.98% (HPLC)

Name: Isoprothiolane
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

50512-35-1

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About this item

IUPAC name	dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
inchi	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
inchi key	UFHLMYOGRXOCSL-UHFFFAOYSA-N
molecular formula	C12H18O4S2
synonyms	ISOPROTHIOLANE 50512-35-1 Fudiolan Diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate Fujione
Compound Description	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 is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane.

Computed Properties

Molecular Weight:	290.4 g/mol
XLogP3:	3.3
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	6
Exact Mass:	290.06465140 Da
Monoisotopic Mass:	290.06465140 Da
Topological Polar Surface Area:	103 Å²
Heavy Atom Count:	18
Formal Charge:	0
Complexity:	329
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Aquatic Chronic 2 (34.1%) 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
precautionary statement codes	P264, P270, P273, P301+P317, P330, P391, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (34.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
inchi	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
inchi key	UFHLMYOGRXOCSL-UHFFFAOYSA-N
molecular formula	C12H18O4S2
synonyms	ISOPROTHIOLANE 50512-35-1 Fudiolan Diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate Fujione
Compound Description	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 is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane.

Computed Properties

Molecular Weight:	290.4 g/mol
XLogP3:	3.3
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	6
Exact Mass:	290.06465140 Da
Monoisotopic Mass:	290.06465140 Da
Topological Polar Surface Area:	103 Å²
Heavy Atom Count:	18
Formal Charge:	0
Complexity:	329
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Aquatic Chronic 2 (34.1%) 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
precautionary statement codes	P264, P270, P273, P301+P317, P330, P391, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (34.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Product No: DT8602

Isoprothiolane, min.98% (HPLC)

Product No: DT8602

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: DT8602

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?