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| CAS No.: | 15501-33-4 |
|---|---|
| Name: | Neopentyl iodide |
| Molecular Structure: | |
|
|
|
| Formula: | C5H11I |
| Molecular Weight: | 198.047 |
| Synonyms: | 1-Iodo-2,2-dimethylpropane;2,2-Dimethyl-1-iodopropane;2,2-Dimethylpropyl iodide;NSC 617421;Neopentyliodide; |
| EINECS: | 239-533-0 |
| Density: | 1.524 g/cm3 |
| Melting Point: | -85.6°C (estimate) |
| Boiling Point: | 126.2 °C at 760 mmHg |
| Flash Point: | 32.8 °C |
| Appearance: | colourless to light red liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1993 |
| PSA: | 0.00000 |
| LogP: | 2.46750 |
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- 75-84-3
2,2-dimethyl-propanol-1
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| With 1-iodo-N,N,2-trimethylprop-1-en-1-amine In dichloromethane for 12h; Reflux; Inert atmosphere; | 74% |
| With phosphorus; iodine | |
| With pyridine; hydrogen fluoride; potassium iodide |
- 66143-46-2
2-dimethylamino-ethanesulfonic acid 2,2-dimethyl-propyl ester; hydriodide
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| In water; N,N-dimethyl-formamide at 120 - 130℃; for 2h; | 68% |
| In N,N-dimethyl-formamide |
- 75391-29-6
neopentyl 2-(dimethylamino)ethanesulfonate
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| With hydrogen iodide In water; N,N-dimethyl-formamide at 120 - 130℃; for 2.5h; | 68% |
- 87445-01-0
1-(2,2-dimethyl-propyl)-2,4-diphenyl-5,6-dihydro-benzo[h]quinolinium; iodide
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| at 230 - 240℃; under 0.3 - 0.8 Torr; | 66% |
- 83634-79-1
2-<(2,2-dimethylpropoxy)sulfonyl>-N,N,N-trimethylethanaminium iodide
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 110℃; for 2h; | 50% |
- 463-82-1
2,2-dimethylpropane
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| With tert-butylhypochlorite; mercury(II) iodide In 1,1,2-Trichloro-1,2,2-trifluoroethane at 47℃; for 8h; Irradiation; | 28% |
| With tert-Butyl hypoiodite In tetrachloromethane |
- 2346-07-8
neopentyl tosylate
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| With sodium iodide | |
| With potassium iodide In N,N-dimethyl-formamide at 99.9℃; for 8h; | |
| With potassium iodide In N,N-dimethyl-formamide |
- 13132-23-5
2,2-dimethylpropylmagnesium chloride
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| With diethyl ether; iodine |
| Conditions | Yield |
|---|---|
| With triphenyl phosphite |
- 54722-84-8
phosphonic acid bis-(2,2-dimethyl-propyl) ester
- 15501-33-4
neopentyl iodide
| Conditions | Yield |
|---|---|
| With hydrogen iodide |
- Total:35 Page 1 of 1 1
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Specification
The Neopentyl iodide with the cas number 15501-33-4 is also called Propane,1-iodo-2,2-dimethyl-. Both the systematic name and IUPAC name are 1-iodo-2,2-dimethylpropane. Its EINECS registry number is 239-533-0. The molecular formula is C5H11I. This chemical is colourless to light red liquid.
The properties of the chemical are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 175.75; (6)ACD/BCF (pH 7.4): 175.75; (7)ACD/KOC (pH 5.5): 1407.7; (8)ACD/KOC (pH 7.4): 1407.7; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 38.14 cm3; (15)Molar Volume: 129.9 cm3; (16)Polarizability: 15.12×10-24cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Enthalpy of Vaporization: 34.9 kJ/mol; (19)Vapour Pressure: 14.2 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-dimethylamino-ethanesulfonic acid 2,2-dimethyl-propyl ester; hydriodide. This reaction needs solvent dimethylformamide.
Uses: This chemical can react with (R)-1-phenyl-ethylamine to prepare neopentyl-((R)-1-phenyl-ethyl)-amine. This reaction needs reagent Na2CO3 and DMPU at temperature of 100 °C. The reaction time is 65 hours. The yield is 32%.
While using this chemical, you should be very cautious. This chemical is flammable. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: ICC(C)(C)C
(2)InChI: InChI=1/C5H11I/c1-5(2,3)4-6/h4H2,1-3H3
(3)InChIKey: CJTZXIJETZZARD-UHFFFAOYAL