Name: Simazine
SKU: 122-34-9

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Basic Information

Molecular Structure:
CAS No.:	122-34-9
Name:	Simazine

Formula:	C₇H₁₂ClN₅
Molecular Weight:	201.659
Synonyms:	1,3,5-Triazine-2,4-diamine,6-chloro-N,N'-diethyl- (9CI);2,4-Bis(ethylamino)-6-chloro-s-triazine;2,4-Di(ethylamino)-6-chloro-1,3,5-triazine;2-Chloro-4,6-bis(ethylamino)-s-triazine;2-Chloro-4,6-di(ethylamino)triazine;Aktinit S;Aquazine;Azotop;BatazinaFLO;Bitemol S 50;CAT;CAT (pesticide);CET;Geigy 27692;Gesatop D;H 1803;Herbatoxol S;Herbazin;Herbazin 50;Herbex;Hungazin DT;Radocon;Simanex;Simatox;Simatsin-neste;Simazin;Tafazine;Tafazine 50W;Triazine A 384;W 6658;Yrodazin;
EINECS:	204-535-2
Density:	1.302 g/cm³
Melting Point:	225 °C
Boiling Point:	365.8 °C at 760 mmHg
Flash Point:	175 °C
Solubility:	0.0005 g/100 mL in water
Appearance:	White powder
Hazard Symbols:	Xn,N
Risk Codes:	40-50/53-39/23/24/25-23/24/25-11
Safety:	36/37-46-60-61-45
Transport Information:	UN 2811
PSA:	62.73000
LogP:	1.53460

Synthetic route

: 108-77-0
1,3,5-trichloro-2,4,6-triazine

: 75-04-7
ethylamine

: 122-34-9
Simazine

Conditions

Conditions	Yield
With sodium hydroxide In water; acetone at 0 - 50℃; for 1.5h;	92%
With sodium carbonate In water; acetone at 0 - 20℃;	81%
With sodium hydrogencarbonate In acetone at 20℃; for 4h; pH=7;	70%

: 3440-19-5
2-ethylamino-4,6-dichloro-[1,3,5]triazine

: 75-04-7
ethylamine

: 122-34-9
Simazine

Conditions

Conditions	Yield
With sodium hydroxide In water at 25 - 40℃;

: 122-34-9
Simazine

: 124-40-3
dimethyl amine

: 16268-59-0
2,4-Bisethylamino-6-dimethylamino-1,3,5-triazin

Conditions

Conditions	Yield
With water; sodium carbonate for 1.5h; Heating;	95%

: 122-34-9
Simazine

: 616-38-6
carbonic acid dimethyl ester

: 1014-70-6
2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine

Conditions

Conditions	Yield
With potassium tert-butylate; palladium diacetate; triphenylphosphine; potassium thioacetate In dimethyl sulfoxide at 120℃; for 12h; Schlenk technique; Inert atmosphere;	93%
With potassium tert-butylate; palladium diacetate; triphenylphosphine; potassium thioacetate In dimethyl sulfoxide at 120℃; Inert atmosphere;	84%

: 122-34-9
Simazine

: 20611-81-8
disodium cyanamide

: 53736-39-3
2,4-Bisethylamino-6-cyanamino-1,3,5-triazin

Conditions

Conditions	Yield
In water; dimethyl sulfoxide at 140℃; for 0.5h;	85.5%
In water; N,N-dimethyl-formamide at 130 - 135℃; for 0.5h;	40%

: 122-34-9
Simazine

: 110-80-5
2-ethoxy-ethanol

: 30360-73-7
2,4-Bisethylamino-6-(2-ethoxy-ethoxy)-1,3,5-triazin

Conditions

Conditions	Yield
With disodium cyanamide In water for 1.5h; Heating;	82.5%

: 122-34-9
Simazine

: 99-92-3
4-Aminoacetophenone

: 840528-65-6
2,4-bis(ethylamino)-6-(4'-acetylphenylamino)-1,3,5-triazine

Conditions

Conditions	Yield
With sodium carbonate In water; N,N-dimethyl-formamide for 12h; Reflux;	78%

: 122-34-9
Simazine

: 105-58-8
Diethyl carbonate

: 30360-82-8
N2,N4-diethyl-6-(ethylthio)-1,3,5-triazine-2,4-diamine

Conditions

Conditions	Yield
With potassium tert-butylate; palladium diacetate; triphenylphosphine; potassium thioacetate In dimethyl sulfoxide at 120℃; Schlenk technique; Inert atmosphere;	76%

: 122-34-9
Simazine

: 94-09-7
p-aminoethylbenzoate

: 119712-29-7
ethyl(2,4-bis-ethylamino-s-triazin-6-yl)aminobenzoate

Conditions

Conditions	Yield
In 1,4-dioxane for 2h; Heating;	73%

: 122-34-9
Simazine

: 141-43-5
ethanolamine

: 125101-20-4
2-(4,6-Bis-ethylamino-[1,3,5]triazin-2-ylamino)-ethanol

Conditions

Conditions	Yield
With sodium methylate	70%

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Chemistry

Molecule structure of Simazine (CAS NO.122-34-9):

IUPAC Name: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
Molecular Weight: 201.65668 g/mol
Molecular Formula: C₇H₁₂ClN₅
Density: 1.318 g/cm³
Boiling Point: 365.8 °C at 760 mmHg
Flash Point: 175 °C
Index of Refraction: 1.622
Molar Refractivity: 53.9 cm³
Molar Volume: 152.9 cm³
Polarizability: 21.37×10^-24 cm³
Surface Tension: 58.4 dyne/cm
Enthalpy of Vaporization: 61.21 kJ/mol
Vapour Pressure: 1.53E-05 mmHg at 25 °C
XLogP3: 2.2
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Tautomer Count: 5
Exact Mass: 201.078123
MonoIsotopic Mass: 201.078123
Topological Polar Surface Area: 62.7
Heavy Atom Count: 13
Complexity: 131
Canonical SMILES: CCNC1=NC(=NC(=N1)Cl)NCC
InChI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKey: ODCWYMIRDDJXKW-UHFFFAOYSA-N

Uses

Simazine (CAS NO.122-34-9) can be widely used as a residual non-selective herbicide. In European Union states (EU directive 91/414/EEC), it is banned . It acts by inhibiting photosynthesis like atrazine. After application, It remains active in the soil for 2-7 months.

Production

Simazine can be prepared in the laboratory from cyanuric chloride crystals and a strong solution of ethyl amine which is at least 50 percent by number in water. The reaction is highly exothermic and is therefore best carried out in an ice bath below 10 °C. It is also essential to carry out the synthesis in a fume hood since cyanuric chloride decomposes at high temperatures into hydrogen chloride and hydrogen cyanide both of which are highly toxic by inhalation.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
chicken	LD50	oral	> 5gm/kg (5000mg/kg)		"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A369, Pg. 1984,
mammal (species unspecified)	LD50	oral	2014mg/kg (2014mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	National Technical Information Service. Vol. PB288-416,
mammal (species unspecified)	LD50	unreported	1400mg/kg (1400mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(6), Pg. 81, 1979.
mouse	LD50	intravenous	100mg/kg (100mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04003,
mouse	LDLo	oral	5gm/kg (5000mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 27(8), Pg. 22, 1962.
pigeon	LD50	oral	> 5gm/kg (5000mg/kg)		"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A369, Pg. 1984,
rabbit	LD50	oral	> 5gm/kg (5000mg/kg)		"Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A369, Pg. 1984,
rabbit	LD50	skin	> 10200mg/kg (10200mg/kg)		Yakkyoku. Pharmacy. Vol. 37, Pg. 427, 1986.
rat	LC50	inhalation	9800mg/m³/4H (9800mg/m³)		Farm Chemicals Handbook. Vol. -, Pg. C275, 1991.
rat	LD50	oral	971mg/kg (971mg/kg)		Fundamental and Applied Toxicology. Vol. 7, Pg. 299, 1986.
rat	LD50	skin	> 5gm/kg (5000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 15, Pg. 315, 1990.
rat	LD50	unreported	1390mg/kg (1390mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 7(5), Pg. 54, 1963.

Specification

Simazine (CAS NO.122-34-9) is an off-white crystalline compound which is sparingly soluble in water. Simazine (CAS NO.122-34-9) is also called 1-Chloro-3,5-bis(ethylamino)-2,4,6-triazine ; 2,4-Bis(aethylamino)-6-chlor-1,3,5-triazin ;
2,4-Bis(aethylamino)-6-chlor-1,3,5-triazin [German] ; 2,4-Bis(ethylamino)-6-chloro-s-triazine ; 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine ; 2-Chloro-4,6-bis(ethylamino)-s-triazine ; 4-26-00-01208 (Beilstein Handbook Reference) ; 6-Chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine ; 6-Chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine ; A 2079 ; AI3-51142 ; Aktinit S ; Amizine ; Aquazine ; Azotop ; BRN 0010895 ; Batazina ; Batazine FLO ; Bitemol ; Bitemol S 50 ; CAT ; CAT (herbicide) ; CCRIS 1469 ; CDT ; CET ; Caswell No. 740 ; Cekusan ; Cekusima ; Cekuzina-S ; EPA Pesticide ; Chemical Code 080807 ; G 27692 ; G-27692 ; Geigy 27,692 ; Gesapun ; Gesaran ; Gesatop ; Gesatop 50 ; H 1803 ; HSDB 1765 ; Herbatoxol S ; Herbazin ; Primatel S ; Primatol S ; Princep ; Simanex ; Simatsin-neste ; Simazine 80W ; Symazine ; Tafazine ; Tafazine (VAN) ; Tafazine 50-W ; Taphazine ; Triazine A 384 ; W 6658 ; Yrodazin ; Zeapur .

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Chemistry

Uses

Production

Toxicity Data With Reference

Specification