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| CAS No.: | 530-62-1 |
|---|---|
| Name: | 1,1'-Carbonyldiimidazole |
| Article Data: | 33 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6N4O |
| Molecular Weight: | 162.151 |
| Synonyms: | N,N-Carbonylbis(imidazole);1-Oxomethylenebis(N-imidazole);Diimidazol-1-yl ketone;N, N-Carbonylbis (imidazole);Carbonyl diimidazole;1,1-Carbonylbis-1H-imidazole;1H-Imidazole, 1,1-carbonylbis-;1H-imidazole, 1-(1H-imidazol-1-ylcarbonyl)-;1,1'-Carbonyldiimidazole (CDI);Imidazole, 1,1-carbonyldi- (8CI);Carbonyldiimidazole;N,N'-Carbonyldiimidazole; |
| EINECS: | 208-488-9 |
| Density: | 1.39 g/cm3 |
| Melting Point: | 117-122 °C(lit.) |
| Boiling Point: | 394.6 °C at 760 mmHg |
| Flash Point: | 192.5 °C |
| Solubility: | Insoluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | 22-34-36/37/38 |
| Safety: | 26-36/37/39-45-37/39-27 |
| Transport Information: | UN 3263 8/PG 2 |
| PSA: | 52.71000 |
| LogP: | 0.59600 |
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- 74731-19-4
1-imidazolylcarbonyl chloride
- 18156-74-6
1-(Trimethylsilyl)imidazole
- 530-62-1
1,1'-carbonyldiimidazole
| Conditions | Yield |
|---|---|
| at 20 - 35℃; | 97.8% |
| Conditions | Yield |
|---|---|
| With bromobenzene; copper(II) oxide; potassium hydroxide at 110℃; for 5h; Reagent/catalyst; Temperature; | 96% |
- 32315-10-9
bis(trichloromethyl) carbonate
- 18156-74-6
1-(Trimethylsilyl)imidazole
- 530-62-1
1,1'-carbonyldiimidazole
| Conditions | Yield |
|---|---|
| In dichloromethane at 26℃; for 0.5h; Temperature; Inert atmosphere; | 90.5% |
- 288-32-4
1H-imidazole
- 503-38-8
trichloromethyl chloroformate
A
- 1467-16-9
Imidazole hydrochloride
B
- 530-62-1
1,1'-carbonyldiimidazole
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20 - 55℃; for 4h; Product distribution / selectivity; | A n/a B 90% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; chlorobenzene | 88% |
| In acetone at 45℃; for 1.5h; Product distribution / selectivity; | 71% |
| In xylene at 66 - 130℃; for 1.75h; Product distribution / selectivity; | 70% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; for 2h; Product distribution / selectivity; | 85% |
| Conditions | Yield |
|---|---|
| In chlorobenzene | 84% |
| In chlorobenzene | 72.3% |
- 75-44-5
phosgene
- 18156-74-6
1-(Trimethylsilyl)imidazole
A
- 74731-19-4
1-imidazolylcarbonyl chloride
B
- 530-62-1
1,1'-carbonyldiimidazole
| Conditions | Yield |
|---|---|
| -50 to -40 deg C, then r.t.; | A 81% B 17.2% |
| -50 to -40 deg C, then r.t.; | A 81% B 17.2% |
- 288-32-4
1H-imidazole
- 75-44-5
phosgene
A
- 1467-16-9
Imidazole hydrochloride
B
- 530-62-1
1,1'-carbonyldiimidazole
| Conditions | Yield |
|---|---|
| In xylene at 66 - 130℃; for 1.45h; Product distribution / selectivity; | A n/a B 70% |
| In chloroform at 35 - 55℃; for 3.25 - 3.75h; Product distribution / selectivity; | A n/a B 61.9% |
| In dichloromethane at 35℃; for 3.25h; Product distribution / selectivity; | A n/a B 59.9% |
| Conditions | Yield |
|---|---|
| With 2,6-dimethylpyridine; oxygen at 20 - 50℃; for 0.5h; Irradiation; | 38% |
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Specification
1,1'-Carbonyldiimidazole, its cas register number is 530-62-1. It also can be called 1-Oxomethylenebis(N-imidazole); Carbonyl diimidazole; Diimidazol-1-yl ketone; N,N'-Carbonylbis(imidazole); 1,1'-Carbonylbis-1H-imidazole; 1H-Imidazole, 1,1'-carbonylbis-; Imidazole, 1,1'-carbonyldi- (8CI); Methanone, di-1H-imidazol-1-yl-. It is a white crystalline powder.The product categories is Amide; blocks; BuildingBlocks; Imidazoles; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Peptide Coupling Reagents; Biochemistry; Condensation & Active Esterification; Coupling Reactions (Peptide Synthesis); Peptide Synthesis; Synthetic Organic Chemistry. It is often used for the coupling of amino acids for peptide synthesis and as a reagent in organic synthesis.
Physical properties about 1,1'-Carbonyldiimidazole are: (1)ACD/LogP: -0.657; (2)ACD/LogD (pH 5.5): -0.66; (3)ACD/LogD (pH 7.4): -0.66; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 10.43; (7)ACD/KOC (pH 7.4): 10.46; (8)#H bond acceptors: 5; (9)Index of Refraction: 1.691; (10)Molar Refractivity: 44.576 cm3; (11)Molar Volume: 116.453 cm3; (12)Polarizability: 17.671 10-24cm3; (13)Surface Tension: 63.2849998474121 dyne/cm; (14)Density: 1.392 g/cm3; (15)Flash Point: 192.47 °C; (16)Enthalpy of Vaporization: 64.469 kJ/mol; (17)Boiling Point: 394.638 °C at 760 mmHg
Preparation of 1,1'-Carbonyldiimidazole: 1,1'-Carbonyldiimidazole can be prepared straightforwardly by the reaction of phosgene with four equivalents of imidazole under anhydrous conditions. Removal of the side product, imidazolium chloride, and solvent results in the crystalline product in ~90% yield. 4 C3H4N2 + C(O)Cl2 → (C3H3N2)2CO + 2 [C3H3N2H2]Cl
Uses of 1,1'-Carbonyldiimidazole: 1,1'-Carbonyldiimidazole is often used for the coupling of amino acids for peptide synthesis and as a reagent in organic synthesis.Also it is used as a pharmaceutical intermediates.
When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Wear suitable gloves and eye/face protection;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H;
(2)InChIKey=PFKFTWBEEFSNDU-UHFFFAOYSA-N;
(3)Smilesc1nccn1C(=O)n1cncc1;