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111124-90-4

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Basic Information
CAS No.: 111124-90-4
Name: 1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE
Molecular Structure:
Molecular Structure of 111124-90-4 (1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE)
Formula: C4H7N3O2S
Molecular Weight: 161.184
Synonyms: 1-Methylimidazole-4-sulfonamide;1-Methyl-1H-imidazole-4-sulfonamide;1-methyl-1H-imidazole-4-sulfonamide;1H-Imidazole-4-sulfonamide, 1-methyl-;1-Methylimidazole-4-sulphonamide;1-methyl-1H-imidazole-4-sulfonamide;
Density: 1.61 g/cm3
Melting Point: 222 °C
Boiling Point: 457 °C at 760 mmHg
Flash Point: 230.2 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 86.36000
LogP: 0.84860
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Specification

The 1H-Imidazole-4-sulfonamide,1-methyl-, with the CAS registry number 111124-90-4, has the systematic name of 1-methyl-1H-imidazole-4-sulfonamide. It belongs to the product category of Sulfonamide. And the molecular formula of this chemical is C4H7N3O2S.

The physical properties of 1H-Imidazole-4-sulfonamide,1-methyl- are as following: (1)ACD/LogP: -1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): -1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.27; (8)ACD/KOC (pH 7.4): 5.25; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.58 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 36.91 cm3; (15)Molar Volume: 99.9 cm3; (16)Polarizability: 14.63×10-24cm3; (17)Surface Tension: 69.4 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 230.2 °C; (20)Enthalpy of Vaporization: 71.7 kJ/mol; (21)Boiling Point: 457 °C at 760 mmHg; (22)Vapour Pressure: 1.55E-08 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ncn(c1)C)N
(2)InChI: InChI=1/C4H7N3O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3,(H2,5,8,9)
(3)InChIKey: QBJSSOBNVYDCDQ-UHFFFAOYAK