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| CAS No.: | 291-21-4 |
|---|---|
| Name: | 1,3,5-Trithiane |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C3H6S3 |
| Molecular Weight: | 138.279 |
| Synonyms: | 1,3,5-trithiacyclohexane;1,3,5-Trithian;s-trithiane;sym.-Trithiane;sym-Trithian;thioform;Thioformaldehyde trimer;trimethylene trisulfide;trithioformaldehyde; |
| EINECS: | 206-029-7 |
| Density: | 1.318 g/cm3 |
| Melting Point: | 215-220 °C (dec.)(lit.) |
| Boiling Point: | 230.7 °C at 760 mmHg |
| Flash Point: | 104.4 °C |
| Solubility: | insoluble in water |
| Appearance: | white to almost white crystalline powder |
| Safety: | 22-24/25 |
| PSA: | 75.90000 |
| LogP: | 2.07210 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Trimethylene trisulfide, with the CAS registry number 291-21-4 and EINECS registry number 206-029-7, has the systematic name and IUPAC name of 1,3,5-trithiane. It is a kind of white to almost white crystalline powder, and belongs to the product category of Heterocyclic Compounds. The molecular formula of this chemical is C3H6S3. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The Trimethylene trisulfide is a kind of heterocyclic compound, and it is the cyclic trimer of the otherwise unstable species thioformaldehyde. It is prepared by treatment of formaldehyde with hydrogen sulfide. And it is usually used in the organic synthesis.
The physical properties of Trimethylene trisulfide are as following: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.13; (6)ACD/BCF (pH 7.4): 4.13; (7)ACD/KOC (pH 5.5): 96.11; (8)ACD/KOC (pH 7.4): 96.11; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 75.9 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 38.32 cm3; (15)Molar Volume: 104.8 cm3; (16)Polarizability: 15.19×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.318 g/cm3; (19)Flash Point: 104.4 °C; (20)Enthalpy of Vaporization: 44.84 kJ/mol; (21)Boiling Point: 230.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0983 mmHg at 25°C.
Uses of Trimethylene trisulfide: It can react with 4,4'-bis-dimethylamino-benzophenone to produce bis-(4-dimethylamino-phenyl)-[1,3,5]trithian-2-yl-methanol. This reaction will need reagent n-BuLi, and solvent tetrahydrofuran and hexane. The reaction temperature is about -78 to 20 °C, and the yield is about 100%.
![Trimethylene trisulfide can react with 4,4'-bis-dimethylamino-benzophenone to produce bis-(4-dimethylamino-phenyl)-[1,3,5]trithian-2-yl-methanol](/UserFilesUpload/Uses of Trimethylene trisulfide(1).jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: S1CSCSC1
(2)InChI: InChI=1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
(3)InChIKey: LORRLQMLLQLPSJ-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | National Technical Information Service. Vol. AD691-490, |