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Simetryn

Simetryn structure

CAS No:
1014-70-6
Formula:
C8H15N5S
Chemical Name:
Simetryn
Synonyms:
1,3,5-Triazine-2,4-diamine,N2,N4-diethyl-6-(methylthio)-;s-Triazine,2,4-bis(ethylamino)-6-(methylthio)-;1,3,5-Triazine-2,4-diamine,N,N′-diethyl-6-(methylthio)-;N2,N4-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;G 32911;2,4-Bis(ethylamino)-6-methylmercapto-s-triazine;2-Methylmercapto-4,6-bis(ethylamino)-s-triazine;2-Methylthio-4,6-bis(ethylamino)-s-triazine;Simetryn;Simetryne;4,6-Bis(ethylamino)-2-methylthio-1,3,5-triazine;2-Methylthio-4-ethylamino-6-ethylamino-s-triazine;2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine;2,4-Diethylamino-6-methylthio-1,3,5-triazine;6-Methylthio-2,4-bis(ethylamino)-s-triazine;2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine;NSC 163051;N,N′-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;Gybon
Categories:
Agrochemicals > Herbicides

Description

ChEBI: A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6.

Simetryn is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.

Simetryn Basic Attributes

Molecular Weight：

213.3

Exact Mass：

213.30

EC Number：

213-801-7

UNII：

036180247V

NSC Number：

163051

DSSTox ID：

DTXSID8037596

HScode：

29336990

Characteristics

PSA：

XLogP3：

1.21

Appearance：

Whitish crystals

Density：

1.1553 (rough estimate)

Melting Point：

82.5 °C

Boiling Point：

312.8°C (rough estimate)

Flash Point：

136.8±23.2 °C

Refractive Index：

1.5500 (estimate)

Water Solubility：

0.45g/L(room temperature)

Storage Conditions：

0-6°C

Vapor Pressure：

2.17E-06mmHg at 25°C

Toxicity：

Oral-Rat LD50: 750 mg/kg; Oral-Mouse LD50: 1600 mg/kg

Flammability characteristics：

Flammable; burning produces toxic sulfur oxides and chloride gases

Safety Information

Transport codes：

UN30779/PG3

wgk germany：

hazard class code：

22-50/53-R50/53-R22

safety instructions：

2-60-61-S61-S60-S2

RTECS Number：

XY4025000

Marks：

Xn;N,N,Xn

Storage features：

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

Precautionary statement(s)：

P273-P501

Hazard Statements：

H302-H332-H410

GHS Classification：

|Warning|H302: Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P301+P312, P330, P391, and P501|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P301+P312, P304+P312, P304+P340, P312, P330, P391, and P501|Aggregated GHS information provided by 131 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]|P273, P391, and P501|P260, P264, P270, P301+P312, P309+P311, P314, P330, P332+P313, P405, and P501

Toxicity

Toxicity class：

moderately toxic

Mobility：

199.53 L/kg

Drug Information

MeSH Entry Terms：

N,N'-Diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

Simetryn Use and Manufacturing

Methods of Manufacturing

Under a certain pressure and the presence of sodium hydroxide, simazine and sodium methylmercaptan acted under reflux at 70～75℃ for 3h, cooled and crystallized, washed and dried to obtain celestine, and the solvent was recovered.

Uses

Herbicide.

Computed Properties

Molecular Weight:213.31
XLogP3:2.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:213.10481667
Monoisotopic Mass:213.10481667
Topological Polar Surface Area:88
Heavy Atom Count:14
Complexity:143
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Cyanuric chloride

Disodium sulfide

Ethylamine