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Propanedinitrile,2,2-dimethyl-
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Name

Propanedinitrile,2,2-dimethyl-

 EINECS N/A
CAS No. 7321-55-3 Density 0.961 g/cm3
PSA 47.58000 LogP 1.05976
Solubility N/A Melting Point 31-33 °C(lit.)
Formula C5H6N2 Boiling Point 169.5 °C at 760 mmHg
Molecular Weight 94.116 Flash Point 77.8 °C
Transport Information N/A Appearance N/A
Safety 16-26-36/37/39-45 Risk Codes 11-23/24/25-36/37/38
Molecular Structure Molecular Structure of 7321-55-3 (DIMETHYLMALONONITRILE) Hazard Symbols FlammableF; ToxicT
Synonyms

Malononitrile,dimethyl- (6CI,7CI,8CI);Propanedinitrile, dimethyl- (9CI);2,2-Dicyanopropane;Dimethylmalononitrile;Dimethylpropanedinitrile;NSC 86109;2,2-Dicyanopropane;Dimethylmalononitrile;Malononitrile, dimethyl-;propanedinitrile, 2,2-dimethyl-;

Article Data 11

Propanedinitrile,2,2-dimethyl- Synthetic route

109-77-3

malononitrile

74-88-4

methyl iodide

7321-55-3

2,2-dimethylmalononitrile

Conditions
ConditionsYield
With potassium tert-butylate; tetrabutylammomium bromide for 2h; Ambient temperature;76%
With potassium carbonate In acetonitrile at 20℃; for 16h; Inert atmosphere;52%
at 100℃; aus Natriummalonnitril;
With sodium hydride In dimethyl sulfoxide
74-83-9

methyl bromide

109-77-3

malononitrile

7321-55-3

2,2-dimethylmalononitrile

Conditions
ConditionsYield
Stage #1: malononitrile With lithium hydroxide In tetrahydrofuran at 5 - 20℃; for 3h; Autoclave;
Stage #2: methyl bromide In tetrahydrofuran at 0 - 20℃; for 8h; Autoclave;		46.5%
7505-93-3

2-cyano-2-methylpropanamide

7321-55-3

2,2-dimethylmalononitrile

Conditions
ConditionsYield
With phosphorus pentaoxide at 170℃;
5362-78-7

dimethylsulfonium dicyanomethylide

7321-55-3

2,2-dimethylmalononitrile

Conditions
ConditionsYield
With triphenylphosphine
109-77-3

malononitrile

74-88-4

methyl iodide

A

7321-55-3

2,2-dimethylmalononitrile

B

methylisonitrile

methylisonitrile

Conditions
ConditionsYield
at -10℃; aus Silbermalonnitril nach Beendigung der ersten heftigen Reaktion bei 50grad;
74-88-4

methyl iodide

disilver-salt of malonic acid dinitrile

disilver-salt of malonic acid dinitrile

7321-55-3

2,2-dimethylmalononitrile

74-88-4

methyl iodide

disodium-salt of malonic acid dinitrile

disodium-salt of malonic acid dinitrile

7321-55-3

2,2-dimethylmalononitrile

19295-57-9

3-hydroxy-2,2-dimethylpropionitrile

7321-55-3

2,2-dimethylmalononitrile

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: oxalyl dichloride / dimethyl sulfoxide; dichloromethane / 0.42 h / -78 °C
1.2: -78 - 25 °C
2.1: methanol; water; hydrogenchloride / 1 h / 55 °C
3.1: tetrabutyl ammonium fluoride / dimethyl sulfoxide / 0.25 h / 25 °C
View Scheme
19295-56-8

2,2-dimethyl-3-oxopropanenitrile

7321-55-3

2,2-dimethylmalononitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: methanol; water; hydrogenchloride / 1 h / 55 °C
2: tetrabutyl ammonium fluoride / dimethyl sulfoxide / 0.25 h / 25 °C
View Scheme
1401327-14-7

2’-O-(2-cyano-2,2-dimethylethanimine-N-oxymethyl)uridine

A

50-00-0

formaldehyd

B

7321-55-3

2,2-dimethylmalononitrile

C

58-96-8

uridine

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In dimethyl sulfoxide at 25℃; for 0.25h;

Propanedinitrile,2,2-dimethyl- Specification

The Propanedinitrile,2,2-dimethyl-, with the CAS registry number 7321-55-3, has the systematic name of dimethylpropanedinitrile. It belongs to the following product categories: C1 to C5; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C5H6N2.

The characteristics of Propanedinitrile,2,2-dimethyl- are as followings: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.48; (8)ACD/KOC (pH 7.4): 30.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 25 cm3; (15)Molar Volume: 97.8 cm3; (16)Polarizability: 9.91×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.961 g/cm3; (19)Flash Point: 77.8 °C; (20)Enthalpy of Vaporization: 40.59 kJ/mol; (21)Boiling Point: 169.5 °C at 760 mmHg; (22)Vapour Pressure: 1.54 mmHg at 25°C. 

Preparation of Propanedinitrile,2,2-dimethyl-: This chemical can be prepared by malononitrile and iodomethane. The reaction will need reagent potassium tert-butoxide, and the catalyst tetrabutylammonium bromide. The reaction time is 2 hours with ambient temperature, and the yield is about 76%. 

Uses of Propanedinitrile,2,2-dimethyl-: It can react with benzene-1,2-diamine; dihydrochloride to produce 2,2-bis(benzimidazole-2-yl)propane. And the yield is about 70%.  

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates to eyes, respiratory system and skin, and it is also toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CC(C#N)(C)C
(2)InChI: InChI=1/C5H6N2/c1-5(2,3-6)4-7/h1-2H3
(3)InChIKey: BCMJJXWXMZYZKN-UHFFFAOYAH

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