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| CAS No.: | 27464-82-0 |
|---|---|
| Name: | 2,5-DIMETHYL-1,3,4-THIADIAZOLE |
| Molecular Structure: | |
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| Formula: | C4H6N2S |
| Molecular Weight: | 114.171 |
| Synonyms: | 2,5-Dimethyl-1,3,4-thiadiazole;NSC 93787;2,5-Dimethylthiadiazole; |
| EINECS: | 248-473-4 |
| Density: | 1.166 g/cm3 |
| Melting Point: | 35-39 °C(lit.) |
| Boiling Point: | 202.5 °C at 760 mmHg |
| Flash Point: | 81.2 °C |
| Appearance: | white to light yellow-brown adhering crystals |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.02000 |
| LogP: | 1.15490 |
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Specification
The 1,3,4-Thiadiazole,2,5-dimethyl-, with the CAS registry number 27464-82-0, is also known as 2,5-Dimethylthiadiazole. Its EINECS number is 248-473-4. It belongs to the product categories of API intermediates; Building Blocks; Heterocyclic Building Blocks; Thiadiazoles. This chemical's molecular formula is C4H6N2S and molecular weight is 114.17. What's more, its systematic name is 2,5-Dimethyl-1,3,4-thiadiazole. The product should be sealed and stored in containers which are placed in cool and dry places. It should be protected from oxides.
Physical properties of 1,3,4-Thiadiazole,2,5-dimethyl- are: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.73; (8)ACD/KOC (pH 7.4): 24.74; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 30.46 cm3; (15)Molar Volume: 97.9 cm3; (16)Polarizability: 12.07×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 81.2 °C; (20)Enthalpy of Vaporization: 42.08 kJ/mol; (21)Boiling Point: 202.5 °C at 760 mmHg; (22)Vapour Pressure: 0.415 mmHg at 25°C.
Preparation: this chemical can be prepared by N,N'-diacetyl-hydrazine at the temperature of 140 °C. This reaction will need reagent Lawesson's reagent and solvent xylene with the reaction time of 3.5 hours. The yield is about 100%.
Uses of 1,3,4-Thiadiazole,2,5-dimethyl-: it can be used to produce 2,5-bis-trichloromethyl-[1,3,4]thiadiazole under irradiation. It will need reagent Cl2 and solvent acetic acid with the reaction time of 5 hours. The yield is about 92%.
![1,3,4-Thiadiazole,2,5-dimethyl- can be used to produce 2,5-bis-trichloromethyl-[1,3,4]thiadiazole under irradiation](/UserFilesUpload/Uses of 1,3,4-Thiadiazole,2,5-dimethyl-.png)
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NN=C(S1)C
(2)InChI: InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3
(3)InChIKey: JXQGICFGPUAVLJ-UHFFFAOYSA-N