CAS No.7189-69-7,1,1'-Sulfonyldiimidazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7189-69-7
Name:	1,1'-Sulfonyldiimidazole
Article Data:	18

Formula:	C₆H₆N₄O₂
Molecular Weight:	198.205
Synonyms:	Imidazole,1,1'-sulfonyldi- (7CI,8CI);1,1'-Sulfonylbis(1H-imidazole);1,1'-Sulphonylbis-1H-imidazole;
EINECS:	230-554-0
Density:	1.6 g/cm³
Melting Point:	135-137 °C(lit.)
Boiling Point:	471 °C at 760 mmHg
Flash Point:	238.7 °C
Appearance:	light cream crystalline powder
Hazard Symbols:	Xi,Xn
Risk Codes:	36/37/38-20/21/22
Safety:	26-36-36/37/39
PSA:	78.16000
LogP:	0.80160

Synthetic route

: 18156-74-6
1-(Trimethylsilyl)imidazole

: 7189-69-7
N,N`-sulfuryldiimidazole

Conditions

Conditions	Yield
With sulfuryl dichloride In toluene at -10℃; for 4h;	98%
With fluorosulfonyl fluoride; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at -1 - 26℃; under 35.2535 - 697.57 Torr; for 0.566667h; Temperature; Pressure; Reagent/catalyst; Autoclave; Cooling with ice;	92%

: 1H-imidazole-1-sulfonyl fluoride

: 18156-74-6
1-(Trimethylsilyl)imidazole

: 7189-69-7
N,N`-sulfuryldiimidazole

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 50 - 53℃; Reagent/catalyst; Temperature;	97%

: 288-32-4
1H-imidazole

: 7189-69-7
N,N`-sulfuryldiimidazole

Conditions

Conditions	Yield
With sulfuryl dichloride In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;	92%
With sulfuryl dichloride In dichloromethane at 0 - 20℃; for 15h;	90%
With sulfuryl dichloride In dichloromethane at 0 - 20℃;	90%

: 288-32-4
1H-imidazole

: 7791-25-5
sulfuryl dichloride

: 7189-69-7
N,N`-sulfuryldiimidazole

Conditions

Conditions	Yield
In dichloromethane at 0 - 20℃; for 16h;	87%

: 288-32-4
1H-imidazole

: 1H-imidazole-1-sulfonyl fluoride

: 7189-69-7
N,N`-sulfuryldiimidazole

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 50 - 70℃; for 8h; Reagent/catalyst; Temperature;	80%

: 18156-74-6
1-(Trimethylsilyl)imidazole

A: 1H-imidazole-1-sulfonyl fluoride

B: 7189-69-7
N,N`-sulfuryldiimidazole

Conditions

Conditions	Yield
With fluorosulfonyl fluoride; 1,8-diazabicyclo[5.4.0]undec-7-ene under 0.750075 - 697.57 Torr; for 1.5h; Cooling;	A 57% B 33%

: 7189-69-7
N,N`-sulfuryldiimidazole

: 333-27-7
methyl trifluoromethanesulfonate

: 489471-57-0
3-(imidazole-1-sulfonyl)-1-methyl-3H-imidazol-1-ium triflate

Conditions

Conditions	Yield
In dichloromethane at 0℃; for 0.2h;	100%
In dichloromethane at 0 - 20℃; for 3h;	96%
In dichloromethane at 0℃; for 3h;	94%

: 150-76-5
4-methoxy-phenol

: 7189-69-7
N,N`-sulfuryldiimidazole

: 1139705-25-1
4-methoxyphenyl 1H-imidazole-1-sulfonate

Conditions

Conditions	Yield
With caesium carbonate In tetrahydrofuran	100%
With caesium carbonate In tetrahydrofuran at 20℃; for 12h;	98%
With caesium carbonate In tetrahydrofuran at 20℃;	93%
With sodium carbonate In N,N-dimethyl-formamide at 130℃;	90%
Inert atmosphere; Basic conditions;

: C24H32O4

: 7189-69-7
N,N`-sulfuryldiimidazole

: C27H34N2O6S

Conditions

Conditions	Yield
Stage #1: C24H32O4 With lithium hexamethyldisilazane In tetrahydrofuran at 0℃; for 0.5h; Stage #2: N,N`-sulfuryldiimidazole In tetrahydrofuran at -10 - 23℃; for 12h;	100%
Stage #1: C24H32O4 With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere; Stage #2: N,N`-sulfuryldiimidazole In tetrahydrofuran at 23℃; for 12h; Inert atmosphere;	100%
Stage #1: C24H32O4 With lithium hexamethyldisilazane In tetrahydrofuran at 0℃; Stage #2: N,N`-sulfuryldiimidazole In tetrahydrofuran at -10 - 20℃;

: 540-38-5
4-Iodophenol

: 7189-69-7
N,N`-sulfuryldiimidazole

: C9H7IN2O3S

Conditions

Conditions	Yield
With caesium carbonate In tetrahydrofuran	100%

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Specification

The CAS registry number of 1,1'-Sulfonyldiimidazole is 7189-69-7. The IUPAC name is 1,1'-sulfonylbis(1H-imidazole). Its EINECS registry number is 230-554-0. In addition, the formula is C₆H₆N₄O₂ and the molecular weight is 198.20244. What's more, it belongs to the classes of Imidazoles; Building Blocks; Heterocyclic Building Blocks. What's more, it is a kind of light cream crystalline powder.

Physical properties about this chemical are: (1)ACD/LogP: -0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.86; (4)ACD/LogD (pH 7.4): -0.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.12; (8)ACD/KOC (pH 7.4): 8.12; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.16 Å²; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 48.86 cm³; (15)Molar Volume: 123.4 cm³; (16)Polarizability: 19.37 ×10^-24cm³; (17)Surface Tension: 76.7 dyne/cm; (18)Density: 1.6 g/cm³; (19)Flash Point: 238.7 °C; (20)Enthalpy of Vaporization: 73.37 kJ/mol; (21)Boiling Point: 471 °C at 760 mmHg; (22)Vapour Pressure: 4.82E-09 mmHg at 25°C.

Preparation 1,1'-Sulfonyldiimidazole: it can be prepared by 1-trimethylsilanyl-1H-imidazole. This reaction will need reagent SO₂Cl₂ and solvent toluene. The reaction time is 4 hours at temperature of -10 °C. The yield is about 98%.

1,1'-Sulfonyldiimidazole can be prepared by 1-trimethylsilanyl-1H-imidazole.

Uses of 1,1'-Sulfonyldiimidazole: it can react with 2-(4-chlorophenyl)-1-(4-methoxyphenyl)ethanol to get 1-[2-(4-chloro-phenyl)-1-(4-methoxy-phenyl)-ethyl]-1H-imidazole. This reaction will need reagent acetonitrile. The reaction time is 2 hours with ambient temperature and the yield is about 61.6%.

1,1'-Sulfonyldiimidazole can react with 2-(4-chlorophenyl)-1-(4-methoxyphenyl)ethanol to get 1-[2-(4-chloro-phenyl)-1-(4-methoxy-phenyl)-ethyl]-1H-imidazole

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing, gloves and eye/face protection when you are using it. In case of contact 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)(n1ccnc1)n2ccnc2
(2)InChI: InChI=1/C6H6N4O2S/c11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h1-6H
(3)InChIKey: ZLKNPIVTWNMMMH-UHFFFAOYAJ