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1,1'-Carbonyldiimidazole

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Name

1,1'-Carbonyldiimidazole

EINECS 208-488-9
CAS No. 530-62-1 Density 1.39 g/cm3
Solubility Melting Point 117-122 °C(lit.)
Formula C7H6N4O Boiling Point 394.6 °C at 760 mmHg
Molecular Weight 162.15 Flash Point 192.5 °C
Transport Information UN 3263 8/PG 2 Appearance white crystalline powder
Safety 26-36/37/39-45-37/39-27 Risk Codes 22-34-36/37/38
Molecular Structure Molecular Structure of 530-62-1 (1,1'-Carbonyldiimidazole) Hazard Symbols CorrosiveC,IrritantXi
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;

 

1,1'-Carbonyldiimidazole 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;

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