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69004-03-1

Basic Information
CAS No.: 69004-03-1
Name: Toltrazuril
Article Data: 5
Cas Database
Molecular Structure:
Molecular Structure of 69004-03-1 (Toltrazuril)
Formula: C18H14F3N3O4S
Molecular Weight: 425.388
Synonyms: Bay-i 9142;1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1- methyl-3-[3-methyl-4-[4-[(trifluoromethyl)- thio]phenoxy]phenyl]-;1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione;Toltrazuril 99%;
EINECS: 231-710-0
Density: 1.54 g/cm3
Melting Point: 194-196°C
Boiling Point: N/A
Flash Point: N/A
Solubility: N/A
Appearance: Powder
Hazard Symbols: IrritantXi,DangerousN
Risk Codes: 50/53-36/37/38
Safety: 60-61-37/39-26
Transport Information: UN 3077
PSA: 111.39000
LogP: 2.93710
Synthetic route
106310-18-3

3-methyl-1-[3-methyl-4-(4-(trifluoromethylsulfanyl)phenoxy)phenyl]biuret

105-58-8

Diethyl carbonate

69004-03-1

toltrazuril

Conditions
ConditionsYield
Stage #1: 3-methyl-1-[3-methyl-4-(4-(trifluoromethylsulfanyl)phenoxy)phenyl]biuret; Diethyl carbonate With sodium methylate In toluene at 50℃; for 4h;
Stage #2: With acetic acid In water; toluene at 70℃; pH=7; Reagent/catalyst; Solvent; Temperature;
81%
With sodium methylate In water
461-84-7

(4-trifluoromethylthio)phenol

1-(4-iodo-3-methylphenyl)-3-methyl-1,3,5-triazine-2,4,6-trione

69004-03-1

toltrazuril

Conditions
ConditionsYield
With potassium phosphate; copper(l) iodide; N-(2-phenylphenyl)-N′-benzyl oxalamide In acetonitrile at 90℃; for 24h; Inert atmosphere;80.6%
106310-17-2

N-methyl-N'-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl] imidodicarbonic diamide

105-58-8

Diethyl carbonate

69004-03-1

toltrazuril

Conditions
ConditionsYield
With sodium methylate In water
94155-78-9

3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}aniline

69004-03-1

toltrazuril

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: toluene / 3 h / 60 °C
2.1: acetic acid / N,N-dimethyl-formamide / 1.33 h
2.2: 10 h / 40 °C
3.1: sodium methylate / toluene / 4 h / 50 °C
3.2: 70 °C / pH 7
View Scheme
Multi-step reaction with 3 steps
1.1: toluene / 3 h / 60 °C
2.1: acetic acid / N,N-dimethyl-formamide / 1.33 h
2.2: 9.5 h / 40 °C
3.1: sodium methylate / toluene / 4 h / 50 °C
3.2: 70 °C / pH 7
View Scheme

1-methyl-3-[3-methyl-4-(4-trifluoromethylthiophenoxy)phenyl]urea

69004-03-1

toltrazuril

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: acetic acid / N,N-dimethyl-formamide / 1.33 h
1.2: 10 h / 40 °C
2.1: sodium methylate / toluene / 4 h / 50 °C
2.2: 70 °C / pH 7
View Scheme
69004-03-1

toltrazuril

1-[3-methyl-4-(4-(trifluoromethylthio)phenoxy)phenyl]-3-methyl-1,3,5-triazine-2,4,6-trione potassium salt

Conditions
ConditionsYield
With potassium hydroxide In ethanol at 20℃; for 4h; Solvent;49 g
69004-03-1

toltrazuril

1-[3-methyl-4-(4-(trifluoromethylthio)phenoxy)phenyl]-3-methyl-1,3,5-triazine-2,4,6-trione sodium salt

Conditions
ConditionsYield
With sodium hydroxide In acetone at 20℃; for 3h;
78277-26-6

benzyl 6-bromohexanoate

69004-03-1

toltrazuril

C31H30F3N3O6S

Conditions
ConditionsYield
at 60℃; for 24h;
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Specification

Toltrazuril, with CAS number of 69004-03-1, can be called 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-; 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s- triazine-2,4,6(1H,3H,5H)-trione. Toltrazuril is an effective agent for therapeutic use in acute coccidiosis.

Physical properties about Toltrazuril are: (1)ACD/LogP: 4.019; (2)ACD/LogD (pH 5.5): 3.98; (3)ACD/LogD (pH 7.4): 3.08; (4)ACD/BCF (pH 5.5): 603.83; (5)ACD/BCF (pH 7.4): 76.40; (6)ACD/KOC (pH 5.5): 3309.74; (7)ACD/KOC (pH 7.4): 418.76; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.64; (12)Molar Refractivity: 99.069 cm3; (13)Molar Volume: 274.851 cm3; (14)Polarizability: 39.274 10-24cm3; (15)Surface Tension: 63.5009994506836 dyne/cm; (16)Density: 1.548 g/cm3;

When you are using Toltrazuril, please be cautious about it as the following:
1. This material and/or its container must be disposed of as hazardous waste;
2. Avoid release to the environment. Refer to special instructions safety data sheet;
3. Wear suitable gloves and eye/face protection;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26);
(2)InChIKey=OCINXEZVIIVXFU-UHFFFAOYSA-N;
(3)Smilesc1(n(c(n(c([nH]1)=O)C)=O)c1cc(c(Oc2ccc(cc2)SC(F)(F)F)cc1)C)=O;

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