CAS No.83553-60-0,4-(METHYLTHIO)-1H-IMIDAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83553-60-0
Name:	4-(METHYLTHIO)-1H-IMIDAZOLE

Formula:	C₄H₆N₂S
Molecular Weight:	114.171
Synonyms:	5-(Methylthio)imidazole;1H-Imidazole,4-(methylthio)- (9CI);
Density:	1.23 g/cm³
Melting Point:	86-87 °C
Boiling Point:	329.2 °C at 760 mmHg
Flash Point:	152.9 °C
PSA:	53.98000
LogP:	1.13160

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Specification

The 1H-Imidazole,5-(methylthio)- is an organic compound with the formula C₄H₆N₂S. The IUPAC name of this chemical is 5-methylsulfanyl-1H-imidazole. With the CAS registry number 83553-60-0, it is also named as 4-(Methylsulfanyl)-1H-imidazole. The product's category is Thiol.

Physical properties about 1H-Imidazole,5-(methylthio)- are: (1)ACD/LogP: 0.33; (2)ACD/LogD (pH 7.4): 0.31; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1.01; (5)ACD/KOC (pH 5.5): 9.49; (6)ACD/KOC (pH 7.4): 34.6; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 53.98 Å²; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 31.11 cm³; (13)Molar Volume: 92.4 cm³; (14)Polarizability: 12.33×10^-24cm³; (15)Surface Tension: 56.1 dyne/cm; (16)Density: 1.23 g/cm³; (17)Flash Point: 152.9 °C; (18)Enthalpy of Vaporization: 54.89 kJ/mol; (19)Boiling Point: 329.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000346 mmHg at 25°C.

Preparation of 1H-Imidazole,5-(methylthio)-: this chemical can be prepared by 5-methylsulfanyl-imidazole-1-sulfonic acid dimethylamide. This reaction will need reagent aqueous KOH (2percent w/w). The reaction time is 12 hours by heating. The yield is about 90%.

1H-Imidazole,5-(methylthio)- can be prepared by 5-methylsulfanyl-imidazole-1-sulfonic acid dimethylamide

You can still convert the following datas into molecular structure:
(1)SMILES: CSc1cncn1]
(2)InChI: InChI=1/C4H6N2S/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
(3)InChIKey: NLIJIXLRIYPOHM-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C4H6N2S/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
(5)Std. InChIKey: NLIJIXLRIYPOHM-UHFFFAOYSA-N