Grundinformationen
- Standard-SMILES
O=C(n1ccnc1)n1ccnc1- InChIKey
PFKFTWBEEFSNDU-UHFFFAOYSA-N- Summenformel
- C7H6N4O
- Durchschnittliche Molmasse
- 162,15 g/mol
- Monoisotopische Masse
- 162,05416083
Namen und Bezeichner
- Bevorzugter Name
- 1,1'-Carbonyldiimidazole
- IUPAC
- di(imidazol-1-yl)methanone
- Lokaler Name
- 1,1'-Carbonylbis-1H-imidazol
- Englischer Name
- 1,1'-Carbonyldiimidazole
- Summenformel
- C7H6N4O
- Molmasse
- 162.15
Namen und Synonyme
530-62-11,1'-CarbonyldiimidazoleN,N'-CarbonyldiimidazoleN,N-CarbonyldiimidazoleCarbonyl diimidazoleDiimidazol-1-yl ketone63A10X1FSPNSC-67203RefChem:821863208-488-9di(1H-imidazol-1-yl)methanoneCarbonyldiimidazole
Weitere Namen anzeigen
CDI1,1'-CARBONYLDIIMIDAZOLE (CDI)1,1-CARBONYL DIIMIDAZOLEDiimidazolyl ketoneDi-imidazol-1-yl-methanoneCARBODIIMIDAZOLE
1H-Imidazole, 1,1'-carbonylbis-1,1'-Carbonylbis-1H-imidazole1,1-Carbonyldiimidazoledi(imidazol-1-yl)methanone1-(1H-imidazole-1-carbonyl)-1H-imidazoleCDI CrosslinkerN,N'-Carbonylbis(imidazole)1-Oxomethylenebis(N-imidazole)
Datenbank-Bezeichner
- CAS
530-62-1- PubChem CID
- 68263
- DTXSID
DTXSID9038761- ChEMBL
CHEMBL3903881- UNII
- 63A10X1FSP
- EC Number
- 208-488-9
- Nikkaji
- J182.298E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 52,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 166
Experimentelle und physikochemische Eigenschaften
Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 117 · 117-122 °C(lit.)
- Siedepunkt
- 288.83 °C · 288.83°C (rough estimate)
- Dichte
- 1.303 g/mL · 1.303 g/mL at 25 °C
- Dampfdruck
- 0.006 · 0.006-0.012Pa at 20-25℃
- Brechungsindex
- 20 · n20/D1.434
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Soluble in dimethylformamide.
- pka
- 2.9 · 2.90±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to light cream
- PH
- 7.7 · 7.7 (50g/l, H2O, 20℃)
- Wasserlöslichkeit
- Insoluble in water
- Merck
- 14 · 14,1819
- BRN
- 6826 · 6826
- Stabilität
- Stable, but moisture-sensitive. Incompatible with acids, strong oxidizing agents, water.
- InChI
- 1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
- InChIKey
- PFKFTWBEEFSNDU-UHFFFAOYSA-N
- SMILES
- O=C(n1ccnc1)n2ccnc2
- CAS Datenbank
- 530 · 530-62-1(CAS DataBase Reference)
- EPA chemische Informationen
- 1 H-Imidazole, · 1H-Imidazole, 1,1'-carbonylbis- (530-62-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 233) of reports.
Danger
H302 (84.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (83.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (15.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (45.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (15.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H360 (26.2%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H360D (16.3%): May damage the unborn child [Danger Reproductive toxicity]
P203, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 233 reports by companies from 28 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 233 reports by companies.；There are 27 notifications provided by 232 of 233 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: 1H-Imidazole, 1,1'-carbonylbis-
Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10364
1,1'-Carbonyldiimidazole: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryHydrolyzed by water evolving carbon dioxide; [Merck Index] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (84.1%)；Skin Corr. 1B (83.3%)；Skin Irrit. 2 (15.9%)；Eye Dam. 1 (45.9%)；Eye Irrit. 2 (15.9%)；Repr. 1B (26.2%)；Repr. 1B (16.3%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
Regulatorische Informationen
Regulatory Information
Chemical: 1H-Imidazole, 1,1'-carbonylbis-
Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10364
1,1'-Carbonyldiimidazole: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- F
- 10-21
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3263 8/PG 2
- hs_code
- 29332990
- risk_code
- 22-34-36/37/38-40-36/38
- Toxizität
- LD50 orally in Rabbit: 1071 mg/kg
- hazard_code
- C,Xi,Xn
- hazard_note
- Harmful/Corrosive/Moisture Sensitive
- safety_code
- 26-36/37/39-45-37/39-27-36/37
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Chemie und Industrie
Verwendung und Herstellung
UsesUsed to make peptides; [Merck Index]
General Manufacturing InformationMethanone, di-1H-imidazol-1-yl-: ACTIVE
Anwendungen
VerwendenCDI, also known as 1,1'-carbonyldiimidazole, is a commonly used peptide coupling reagent in the synthesis of peptides and nucleoside triphosphates. It usually contains approximately 10% imidazole and reacts rapidly with carboxylic acids to produce acyl imidazoles. Later, it readily reacts with amines to create amides. In addition, CDI is useful in converting alcohols and amines into a range of chemical compounds, including carbamates, esters, and ureas.
Darstellung
synthetische1,1'-Carbonyldiimidazole has been prepared by the reaction of imidazole and phosgene in anhydrous benzene and anhydrous tetrahydrofuran. It has also been obtained by the reaction of 1-(trimethylsilyl)imidazole and phosgene in anhydrous benzene, but that method offers no advantages that justify the more extensive preparative effort required.DOI: 10.15227/orgsyn.048.0044
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