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| CAS No.: | 58767-51-4 |
|---|---|
| Name: | 4-Chlorosulfonylimidazole |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C3H3ClN2O2S |
| Molecular Weight: | 166.588 |
| Synonyms: | 3H-Imidazole-4-sulfonyl chloride; |
| Density: | 1.706 g/cm3 |
| Boiling Point: | 418.2 °C at 760 mmHg |
| Flash Point: | 206.7 °C |
| Solubility: | Slightly soluble in water. |
| PSA: | 71.20000 |
| LogP: | 1.41800 |
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Specification
The 4-Chlorosulfonylimidazole, with the CAS registry number of 58767-51-4, is also known as 3H-Imidazole-4-sulfonyl chloride. This chemical's molecular formula is C3H3ClN2O2S. What's more, its systematic name is 1H-Imidazole-4-sulfonyl chloride.
Physical properties about the 4-Chlorosulfonylimidazole are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 14.49; (5)ACD/KOC (pH 7.4): 9.42; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 71.2 Å2; (10)Index of Refraction: 1.571; (11)Molar Refractivity: 32.12 cm3; (12)Molar Volume: 97.6 cm3; (13)Surface Tension: 66.7 dyne/cm; (14)Density: 1.706 g/cm3; (15)Flash Point: 206.7 °C; (16)Enthalpy of Vaporization: 64.57 kJ/mol; (17)Boiling Point: 418.2 °C at 760 mmHg; (18)Vapour Pressure: 8.09E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: ClS(=O)(=O)c1cncn1
(2) InChI: InChI=1/C3H3ClN2O2S/c4-9(7,8)3-1-5-2-6-3/h1-2H,(H,5,6)
(3) InChIKey: MXCZCMCHRWGSBX-UHFFFAOYAV