CAS No.15501-33-4,Neopentyl iodide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	15501-33-4
Name:	Neopentyl iodide
Article Data:	26

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

Synthetic route

: 75-84-3
2,2-dimethyl-propanol-1

: 15501-33-4
neopentyl iodide

Conditions

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

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

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

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

Conditions	Yield
In N,N-dimethyl-formamide at 110℃; for 2h;	50%

: 463-82-1
2,2-dimethylpropane

: 15501-33-4
neopentyl iodide

Conditions

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

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

Conditions	Yield
With diethyl ether; iodine

: 75-84-3
2,2-dimethyl-propanol-1

: 74-88-4
methyl iodide

: 15501-33-4
neopentyl iodide

Conditions

Conditions	Yield
With triphenyl phosphite

: 54722-84-8
phosphonic acid bis-(2,2-dimethyl-propyl) ester

: 15501-33-4
neopentyl iodide

Conditions

Conditions	Yield
With hydrogen iodide

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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