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4-(Dimethylamino)butanenitrile

4-(Dimethylamino)butanenitrile structure

4-(Dimethylamino)butanenitrile 

structure
  • CAS No:

    13989-82-7

  • Formula:

    C6H12N2

  • Chemical Name:

    4-(Dimethylamino)butanenitrile

  • Synonyms:

    Butanenitrile,4-(dimethylamino)-;Butyronitrile,4-(dimethylamino)-;4-(Dimethylamino)butanenitrile;4-(Dimethylamino)butyronitrile;NSC 163159

4-(Dimethylamino)butanenitrile Basic Attributes

112.17

112.17

237-788-2

N28RPK45GM

163159

DTXSID40161189

2926909090

Characteristics

27

0.3

0.870 g/cm3 @ Temp: 20 °C

187 °C @ Press: 761 Torr

60.0±11.9℃

1.4276 (589.3 nm 20℃)

Safety Information

III

CORROSIVE

UN 1993 3/PG III

C

P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501

H302

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-(Dimethylamino)butanenitrile Use and Manufacturing

5.51 g of N-methylmethanamine hydrochloride (67.5 mmol, 1 .0 eq.), in 150 mL ACN weretreated with 14.0 g potassium carbonate (101 mmol, 1.5 eq.) and 1.12 g potassium iodide (6.75 mmol, 0.1 eq.). At 50 C bath temperature the 4-bromobutanenitrile, dissolved in 50 mL ACN, was added dropwise. It was stirred at this temperature for 16 hours. The reaction mixture was concentrated under reduced pressure and extracted four times with diethyl ether, dried over sodium sulfate and concentrated under reduced pressure. To provide 7.35 g of the target compound in 95percent purity: 65.5 mmol, 97percent.1HNMR (300MHz, chloroform-d): 6 [ppm]= 1.75 - 1.90 (m, 2H), 2.24 (5, 6H), 2.42 (dt, 4H).

Computed Properties

Molecular Weight:112.17
XLogP3:0.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:112.100048391
Monoisotopic Mass:112.100048391
Topological Polar Surface Area:27
Heavy Atom Count:8
Complexity:87.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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