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CAS No.: | 55694-81-0 |
---|---|
Name: | 1-Methyl-1H-iMidazole-2-sulfonyl chloride |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C4H5ClN2O2S |
Molecular Weight: | 180.615 |
Synonyms: | 1-Methylimidazole-2-sulfonyl chloride;2-Chlorosulfonyl-1-methylimidazole; |
Density: | 1.605 g/cm3 |
Melting Point: | 66-71 °C |
Boiling Point: | 355.842 °C at 760 mmHg |
Flash Point: | 169.007 °C |
Hazard Symbols: | C |
Risk Codes: | 34-43 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3261 8/PG 2 |
PSA: | 60.34000 |
LogP: | 1.42840 |
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1-Methyl-1H-imidazole-2-sulfonyl chloride, with the CAS registry number 55694-81-0, it is also named as 2-Chlorosulfonyl-1-methylimidazole. It belongs to the product categories of Building Blocks; Chemical Synthesis; Heterocyclic Building Blocks; Imidazoles. This chemical's molecular formula is C4H5ClN2O2S and molecular weight is 180.61. What's more, its systematic name is 1-Methyl-1H-imidazole-2-sulfonyl chloride.
Physical properties of 1-Methyl-1H-imidazole-2-sulfonyl chloride are: (1)ACD/LogP: 0.445; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 1.28; (6)ACD/BCF (pH 7.4): 1.28; (7)ACD/KOC (pH 5.5): 41.62; (8)ACD/KOC (pH 7.4): 41.62; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 60.34 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 39.605 cm3; (15)Molar Volume: 112.507 cm3; (16)Polarizability: 15.701×10-24cm3; (17)Surface Tension: 57.9 dyne/cm; (18)Density: 1.605 g/cm3; (19)Flash Point: 169.007 °C; (20)Enthalpy of Vaporization: 60.103 kJ/mol; (21)Boiling Point: 355.842 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Cl)c1nccn1C;
(2)Std. InChI: InChI=1S/C4H5ClN2O2S/c1-7-3-2-6-4(7)10(5,8)9/h2-3H,1H3;
(3)Std. InChIKey: VIGPKJYEYGGCLK-UHFFFAOYSA-N;