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Iodoacetonitrile

Iodoacetonitrile structure

CAS No:
624-75-9
Formula:
C2H2IN
Chemical Name:
Iodoacetonitrile
Synonyms:
Acetonitrile,iodo-;Iodoacetonitrile;Cyanoiodomethane;Cyanomethyl iodide;Iodomethyl cyanide;NSC 81208;1-Iodoacetonitrile;2-Iodoacetonitrile
Categories:
Chemical Reagents > Organic Reagents

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Description

clear red to brown liquid

Iodoacetonitrile Basic Attributes

Molecular Weight：

166.95

Exact Mass：

166.95

BRN：

1734628

EC Number：

210-860-0

NSC Number：

81208

DSSTox ID：

DTXSID8073215

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

0.7

Appearance：

Clear red to brown Liquid

Density：

2.3±0.1 g/cm3

Boiling Point：

185 °C

Flash Point：

187 °F

Refractive Index：

1.570

Water Solubility：

soluble in benzene, alcohol, acetone, ether. Slightly soluble in water. Insoluble in hexane.

Storage Conditions：

0-6°C

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3265 8/PG 2

wgk germany：

hazard class code：

22-34-36/37/38-23/24/25

safety instructions：

26-36/37/39-45-24/25

RTECS Number：

AM0740000

Marks：

C,T

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H302-H314

GHS Classification：

|Danger|H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 45 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Iodoacetonitrile Use and Manufacturing

Step 2. The method follows that of S5; 2, 6-piperidinedimethanol (3.80 g, 26.21 mmol), iodoacetonitrile (5.24 g, 31.45 mmol), Et3N (4. 38 mL, 31.45 mmol) and dry DMF (20 mL). Purification by flash chromatography using CH2CI2/CH30H (9: 1) as eluent afforded the title compound as a straw-coloured oil (2.5 g, 53 percent). FAB MS, m/z (M+H) + 185. The iodoacetonitrile was prepared by the use of the Finkelstein reaction. BrCH2CN (3.77 g, 0.0314 mmol) was added dropwise to a stirred solution of Nal (4.71 g, 0.031 mmol) in acetone. Precipitation of NaBr occurred within a few minutes and indicated that exchange of the halides had taken place. Sodium bromide was filtered off, and the acetone was removed in vacuo. Crude yield (5.24 g, 100 percent).

Computed Properties

Molecular Weight:166.95
XLogP3:0.7
Hydrogen Bond Acceptor Count:1
Exact Mass:166.92320
Monoisotopic Mass:166.92320
Topological Polar Surface Area:23.8
Heavy Atom Count:4
Complexity:41.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 624-75-9

Grade: Pharmaceutical Grade

Content: 99%

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