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Cas Database |
| Name |
3,4-Dichloro-1,2,5-thiadiazole |
EINECS | 227-232-7 |
| CAS No. | 5728-20-1 | Density | 1.737 g/cm3 |
| PSA | 54.02000 | LogP | 1.84490 |
| Solubility | N/A | Melting Point |
82-83 °C |
| Formula | C2Cl2N2S | Boiling Point | 157.999 °C at 760 mmHg |
| Molecular Weight | 155.007 | Flash Point | 49.669 °C |
| Transport Information | UN 2810 | Appearance | liquid |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,2,5-Thiadiazole, 3,4-dichloro-; |
Article Data | 10 |
3,4-Dichloro-1,2,5-thiadiazole Synthetic route
| Conditions | Yield |
|---|---|
| With pyridine; disulfur dichloride In acetonitrile at -25℃; for 5h; Inert atmosphere; Reflux; | 78% |
| With sulfur dichloride In N,N-dimethyl-formamide |
| Conditions | Yield |
|---|---|
| With disulfur dichloride In N,N-dimethyl-formamide | |
| With sulfur dichloride |
- 33355-75-8
hexa-P-phenyl-P,P'-ethane-1,2-diyldiamino-bis-phosphonium; dichloride
- 5728-20-1
3,4-dichloro-1,2,5-thiadiazole
| Conditions | Yield |
|---|---|
| With sulfur tetrafluoride; triethylamine In dichloromethane |
| Conditions | Yield |
|---|---|
| With disulfur dichloride; chlorine In N,N-dimethyl-formamide |
- 333-18-6
1,2-diaminoethane dihydrochloride
A
- 5097-45-0
3-Chloro-1,2,5-thiadiazole
B
- 5728-20-1
3,4-dichloro-1,2,5-thiadiazole
| Conditions | Yield |
|---|---|
| With disulfur dichloride; chlorine; iron In N,N-dimethyl-formamide | A 5 g B 115.7 g |
| Conditions | Yield |
|---|---|
| at 110 - 120℃; | 100% |
| at 90 - 100℃; Inert atmosphere; | 94% |
| In neat (no solvent) at 90℃; for 2h; | |
| In neat (no solvent) at 90℃; for 2h; |
- 31252-42-3
4-benzylpyperidine
- 5728-20-1
3,4-dichloro-1,2,5-thiadiazole
| Conditions | Yield |
|---|---|
| at 110 - 120℃; | 100% |
- 110-91-8
morpholine
- 5728-20-1
3,4-dichloro-1,2,5-thiadiazole
- 30165-96-9
3-Morpholino-4-chloro-1,2,5-thiadiazole
| Conditions | Yield |
|---|---|
| 98% | |
| at 110℃; for 2.5h; Inert atmosphere; | 95% |
| at 110 - 120℃; | 90% |
- 111-49-9
hexamethylene imine
- 5728-20-1
3,4-dichloro-1,2,5-thiadiazole
- 1119451-34-1
3-(1-azepanyl)-4-chloro-1,2,5-thiadiazole
| Conditions | Yield |
|---|---|
| at 120℃; for 4h; Inert atmosphere; | 98% |
- 30315-46-9
(S)-1-tert-butylamino-2,3-dihydroxypropane
- 5728-20-1
3,4-dichloro-1,2,5-thiadiazole
- 26791-15-1
(S)-(-)-3-(3-tert-butylamnio-2-hydroxypropoxy)-4-chloro-1,2,5-thiadiazole
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tert-butyl alcohol for 1h; Heating / reflux; | 96.6% |
3,4-Dichloro-1,2,5-thiadiazole Specification
The 3,4-Dichloro-1,2,5-thiadiazole, with the CAS registry number 5728-20-1, is also known as 1,2,5-Thiadiazole, 3,4-dichloro-. It belongs to the product categories of Xanthones; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Thiadiazoles; Thiadiazoles Heterocyclic Building Blocks. Its EINECS registry number is 227-232-7. This chemical's molecular formula is C2Cl2N2S and molecular weight is 155.01. What's more, its IUPAC name is the same with its product name. It should be stored in a cool, dry and well-ventilated place. This chemical can be used as intermediates for Timolol.
Physical properties about 3,4-Dichloro-1,2,5-thiadiazole are: (1)ACD/LogP: 1.595; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.60; (4)ACD/LogD (pH 7.4): 1.60; (5)ACD/BCF (pH 5.5): 9.59; (6)ACD/BCF (pH 7.4): 9.59; (7)ACD/KOC (pH 5.5): 175.57; (8)ACD/KOC (pH 7.4): 175.57; (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: 1.602; (14)Molar Refractivity: 30.61 cm3; (15)Molar Volume: 89.262 cm3; (16)Polarizability: 12.135×10-24cm3; (17)Surface Tension: 61.9920 dyne/cm; (18)Density: 1.737 g/cm3; (19)Flash Point: 49.669 °C; (20)Enthalpy of Vaporization: 37.842 kJ/mol; (21)Boiling Point: 157.999 °C at 760 mmHg; (22)Vapour Pressure: 3.471 mmHg at 25 °C.
Uses of 3,4-Dichloro-1,2,5-thiadiazole: it is used to produce other chemicals. For example, it can react with 2-amino-ethanol to get 3-chloro-4-[(2-hydroxyethyl)amino]-1,2,5-thiadiazole. The reaction occurs with reagent 2-methyl-propan-2-ol and other condition of heating for 28 days. The yield is 61.6 %.
![3,4-Dichloro-1,2,5-thiadiazole can react with 2-amino-ethanol to get 3-chloro-4-[(2-hydroxyethyl)amino]-1,2,5-thiadiazole.](/UserFilesUpload/Uses of 3,4-Dichloro-1,2,5-thiadiazole.jpg)
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1nsnc1Cl
(2) InChI: InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
(3) InChIKey: YNZQOVYRCBAMEU-UHFFFAOYSA-N
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