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2-IODOPHENYLACETONITRILE

2-IODOPHENYLACETONITRILE structure

CAS No:
40400-15-5
Formula:
C8H6IN
Chemical Name:
2-IODOPHENYLACETONITRILE
Synonyms:
o-Iodobenzylcyanide;2-IODOBENZYLCYANIDE;2-IODOPHENYLACETONITRILE;O-IODOPHENYLACETONITRILE;2-Iodobenzeneacetonitrile;2-Iodophenylacetonitrile97%;2-(2-iodophenyl)acetonitrile;2-Iodophenylacetonitrile,96%
Categories:
Organic Chemistry > Coordination Complexes

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2-IODOPHENYLACETONITRILE Basic Attributes

Molecular Weight：

243.04

Exact Mass：

242.954483

DSSTox ID：

DTXSID40402882

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

2.5

Density：

1.8±0.1 g/cm3

Boiling Point：

113-120°C at 0.5 mmHg

Flash Point：

138.8±20.9 °C

Refractive Index：

1.624

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

R20/21/22

safety instructions：

S23-S26-S36

Marks：

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H312-H315-H319-H332-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-IODOPHENYLACETONITRILE Use and Manufacturing

Under N2 protection, The re-distilled dichloromethane (5 mL) was added to a 25 ml reaction tube.Then 161 mg (0.5 mmol) of iodobenzene diacetate was added.Then 180 μl of trimethylsilyl triflate (TMSOTf, 1.0 mmol) was added.The reaction solution was stirred at room temperature for 5 min.Finally, 198 mg (0.6 mmol) of α-tributyltin acetonitrile was added at -78 °C.Stir for 5min, Track the progress of the reaction by thin layer chromatography.After the reaction was completed, a saturated sodium hydrogencarbonate solution (3 ml) was added to quench the reaction.Slowly warm to room temperature, Then extracted with dichloromethane (3 mL×3).The organic phase is dried over anhydrous sodium sulfate.Concentrated in vacuo, Separated by column chromatography (Rf = 0.19, developing solvent: petroleum ether / ethyl acetate = 40/1, v/v), Product obtainedThe α-aryl nitrile compound is a white solid.The yield was 86percent.

Computed Properties

Molecular Weight:243.04
XLogP3:2.5
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:242.95450
Monoisotopic Mass:242.95450
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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