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| CAS No.: | 691-24-7 |
|---|---|
| Name: | N,N'-Di-tert-butylcarbodiimide |
| Article Data: | 37 |
| Molecular Structure: | |
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|
|
| Formula: | C9H18N2 |
| Molecular Weight: | 154.255 |
| Synonyms: | Carbodiimide,di-tert-butyl- (6CI,7CI,8CI);1,3-Di-tert-butylcarbodiimide;Bis(tert-butyl)carbodiimide;Di-tert-butylcarbodiimide;2-Propanamine, N-[(1,1-dimethylethyl)carbonimidoyl]-2-methyl-;Dibutylcarbodiimide; |
| EINECS: | 211-719-6 |
| Density: | 0.8 g/cm3 |
| Melting Point: | 35 °C |
| Boiling Point: | 160.6 °C at 760 mmHg |
| Flash Point: | 95 °F |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1993 |
| PSA: | 24.72000 |
| LogP: | 2.75730 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 71825-51-92-methyl-2-(4-nitrophenyl)propanenitrile
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; hexane at 23℃; for 1.5h; Cycloaddition; | A n/a B 99% |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite; sodium hydroxide In benzene at 60 - 65℃; for 4h; Temperature; Large scale; | 94% |
| With 1,1'-Thiocarbonyldi-2(1H)-pyridone In toluene for 1.5h; Heating; | 90% |
| With sodium hypochlorite; Petroleum ether |
| Conditions | Yield |
|---|---|
| With di-2-pyridyl thionocarbonate; dmap In acetonitrile for 6h; Ambient temperature; | A n/a B 92% |
- 5336-24-3
1,3-di-tert-butylurea
- 603-35-0
triphenylphosphine
A
- 691-24-7
1,3-di-tert-butylcarbodiimide
B
- 791-28-6
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| With aluminum oxide In dichloromethane constant current electrolysis; | A 91% B n/a |
| With aluminum oxide; LutClO4 constant current electrolysis; | A 91% B n/a |
- 119072-55-8, 7188-38-7
tert-butylisonitrile
- 75-64-9
tert-butylamine
A
- 691-24-7
1,3-di-tert-butylcarbodiimide
B
- 5336-24-3
1,3-di-tert-butylurea
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane at 20℃; Reagent/catalyst; Temperature; | A 10% B 90% |
| With oxygen; sodium carbonate; palladium diacetate at 100℃; under 2068.6 Torr; for 3h; | A 31% B 30 % Chromat. |
| Conditions | Yield |
|---|---|
| With dichloromethylenedimethyliminium chloride; triethylamine In dichloromethane at 0℃; | 85% |
| With potassium carbonate; 4-bromobenzenesulfonyl chloride; N-benzyl-N,N,N-triethylammonium chloride In chloroform for 13h; Heating; Yield given; |
- 104962-00-7
N-tert-butyl-N'-(2,6-diisopropylphenyl)carbodiimide
B
- 691-24-7
1,3-di-tert-butylcarbodiimide
| Conditions | Yield |
|---|---|
| In benzene-d6 heated at 190 ° C under Ar for 10 h; (1)H NMR monitoring; not isolated, yield given by NMR; | A n/a B 80% |
| Conditions | Yield |
|---|---|
| With sodium hydride In cyclohexane at 180℃; for 0.583333h; | A n/a B 32% |
- 78822-78-3
1,2-Di-tert-butyl-3-(cyanimino)diaziridine
- 691-24-7
1,3-di-tert-butylcarbodiimide
| Conditions | Yield |
|---|---|
| In toluene at 100℃; for 3h; | 18% |
- 917-95-3
t-butylnitrite
A
- 691-24-7
1,3-di-tert-butylcarbodiimide
B
- 5336-24-3
1,3-di-tert-butylurea
C
- 15464-01-4
azo-t-butane
D
- 16649-52-8, 54168-23-9, 87339-11-5
2,2'-dimethyl-2,2'-azoxypropane
| Conditions | Yield |
|---|---|
| With iron pentacarbonyl In tetrahydrofuran for 1h; Irradiation; | A 1% B 13% C 1% D 4% |
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Specification
The N,N'-Di-tert-butylcarbodiimide, with the CAS registry number 691-24-7, is also known as 1,3-Di-tert-butyl carbodiimide. It belongs to the product categories of Carbodiimides; Carbodiimides Synthetic Reagents; Coupling; Peptide Synthesis. Its EINECS number is 211-719-6. This chemical's molecular formula is C9H18N2 and formula weight is 154.25. What's more, its IUPAC name is N,N'-ditert-butylmethanediimine. It is stable at room temperature and pressure, and should be stored in dry and cool place, and protected from sunlight.
Physical properties of N,N'-Di-tert-butylcarbodiimide are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/BCF (pH 5.5): 520.2; (5)ACD/KOC (pH 5.5): 3060.82; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 24.72 Å2; (10)Index of Refraction: 1.434; (11)Molar Refractivity: 50.08 cm3; (12)Molar Volume: 192.2 cm3; (13)Surface Tension: 24.1 dyne/cm; (14)Density: 0.8 g/cm3; (15)Flash Point: 35 °C; (16)Enthalpy of Vaporization: 38.09 kJ/mol; (17)Boiling Point: 160.6 °C at 760 mmHg; (18)Vapour Pressure: 3.08 mmHg at 25°C.
Preparation: this chemical can be prepared by N,N'-di-tert-butyl-thiourea by heating. This reaction will need reagent 1,1'-thiocarbonyldi-2,2'-pyridone and solvent toluene with the reaction time of 1.5 hours. The yield is about 90%.
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Uses of N,N'-Di-tert-butylcarbodiimide: it can be used to produce N-(tert-Butyl)-N-(2-chlor-3,4-dioxo-1-cyclobutenyl)cyanamid at the ambient temperature. It will need solvent CH2Cl2. The yield is about 81%.
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When you are using this chemical, please be cautious about it as the following:
It is flammable and irritating to eyes, respiratory system and skin. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you must wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)N=C=NC(C)(C)C
(2)InChI: InChI=1S/C9H18N2/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3
(3)InChIKey: IDVWLLCLTVBSCS-UHFFFAOYSA-N