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CAS No.: | 638-16-4 |
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Name: | Trithiocyanuric acid |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C3H3N3S3 |
Molecular Weight: | 177.275 |
Synonyms: | Cyanuricacid, trithio- (6CI);s-Triazine-2,4,6(1H,3H,5H)-trithione (7CI);s-Triazine-2,4,6-trithiol (8CI);1,3,5-Triazine-2,4,6-trithiol;1,3,5-Triazine-2,4,6-trithione;1,3,5-Trimercaptotriazine;2,4,6-Triazinetrithiol;2,4,6-Trimercapto-1,3,5-triazine;2,4,6-Trimercapto-s-triazine;2,4,6-Trimercaptotriazine;2,4,6-Trithio-5-azauracil;2,4,6-Trithiol-1,3,5-triazine;Actor TSH;NSC 62071;NSC 65480;Nocceler TCA;OF 100;Rhenogran Triazine TM 70AEMD;RhenogranTriazine TM 70ECO;TCY;TCY-MBA;TM 70ECO;Thiocyanuric acid;Trimercapto-s-triazine;Trimercaptocyanuric acid;Trimercaptotriazine;Trithiocyanuric acid;Zeonet A;Zisnet F;Zisnet FPT;s-Triazinetrithiol; |
EINECS: | 211-322-8 |
Density: | 1.78 g/cm3 |
Melting Point: | >300 °C(lit.) |
Boiling Point: | 242.5 °C at 760 mmHg |
Flash Point: | 100.5 °C |
Solubility: | Slightly soluble in water. |
Appearance: | yellow amorphous powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-24/25 |
PSA: | 155.07000 |
LogP: | 0.73770 |
Thiocyanuric acid
Conditions | Yield |
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With Praestol 2500; sulfuric acid In water at 60℃; for 3 - 3.5h; pH=1.7 - 2.0; Product distribution / selectivity; | 99.8% |
With hydrogenchloride; Praestol 2500 In water at 40 - 60℃; for 2h; pH=1.8 - 2.0; Product distribution / selectivity; | 98.4% |
With sulfuric acid In water at 20 - 45℃; for 2h; pH=1.9; Product distribution / selectivity; | 92.5% |
Thiocyanuric acid
Conditions | Yield |
---|---|
With hydrogenchloride In water for 1h; pH=1.89; | 95.4% |
Conditions | Yield |
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With sodium hydroxide; tiolacetic acid In ethanol at 20℃; for 4h; | 90% |
pyridine thiocyanate
Thiocyanuric acid
Conditions | Yield |
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With sulfuric acid In 1,4-dioxane | 29% |
Thiocyanuric acid
Conditions | Yield |
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at 180℃; for 0.0833333h; Conversion of starting material; Neat (no solvent); |
Thiocyanuric acid
Conditions | Yield |
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at 180℃; for 0.0833333h; Conversion of starting material; Neat (no solvent); | |
at 23℃; for 1680h; Neat (no solvent); |
Thiocyanuric acid
Conditions | Yield |
---|---|
In diethyl ether | |
In ethanol | |
In water |
Thiocyanuric acid
2-[4-Amino-6-(3,3-dimethyl-butylamino)-[1,3,5]triazin-2-ylamino]-5-bromo-N-(3-bromomethyl-phenyl)-N-(4-tert-butyl-benzyl)-benzamide
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran 1.) room temperature, 6 h, 2.) reflux, 10 h; | 97% |
Conditions | Yield |
---|---|
Stage #1: Thiocyanuric acid With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: propargyl bromide In N,N-dimethyl-formamide for 24h; | 97% |
With sodium hydroxide In water at 20℃; for 3h; | 75% |
Thiocyanuric acid
Conditions | Yield |
---|---|
With sodium carbonate In 1,4-dioxane at 100℃; for 12h; Temperature; Reagent/catalyst; Inert atmosphere; | 96% |
The 2,4-Dichloro-5-aminopyrimidine, with the CAS registry number 5177-27-5, has the systematic name and IUPAC name of 1,3,5-triazinane-2,4,6-trithione. And the molecular formula of this chemical is C3H3N3S3. It is a yellow amorphous powder, and used as curing ingredient in the manufacture of acrylate rubber.
The physical properties of 2,4-Dichloro-5-aminopyrimidine are as following: (1)ACD/LogP: -0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -1.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.77; (8)ACD/KOC (pH 7.4): 1.27; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 105.99 Å2; (13)Index of Refraction: 1.902; (14)Molar Refractivity: 46.18 cm3; (15)Molar Volume: 99 cm3; (16)Polarizability: 18.3×10-24cm3; (17)Surface Tension: 147.4 dyne/cm; (18)Density: 1.78 g/cm3; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 47.95 kJ/mol; (21)Boiling Point: 242.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0338 mmHg at 25°C.
Uses of 2,4-Dichloro-5-aminopyrimidine: It can react with sulfuric acid dimethyl ester to produce 2,4,6-tris-methylsulfanyl-[1,3,5]triazine. This reaction will need reagent NaOH, and the solvent H2O. And the yield is about 95%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1NC(=S)NC(=S)N1
(2)InChI: InChI=1/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
(3)InChIKey: WZRRRFSJFQTGGB-UHFFFAOYAY
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03037, | |
rabbit | LD | skin | > 10gm/kg (10000mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 495, 1983. | |
rat | LD50 | oral | 9500mg/kg (9500mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 495, 1983. |