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1-Ethynyl-4-iodobenzene

1-Ethynyl-4-iodobenzene structure

CAS No:
766-99-4
Formula:
C8H5I
Chemical Name:
1-Ethynyl-4-iodobenzene
Synonyms:
Benzene,1-ethynyl-4-iodo-;1-Ethynyl-4-iodobenzene;4-Iodo-1-ethynylbenzene;4-Iodophenylacetylene
Categories:
Chemical Reagents > Organic Reagents

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1-Ethynyl-4-iodobenzene Basic Attributes

Molecular Weight：

228.02977

Exact Mass：

228.03

DSSTox ID：

DTXSID30478894

Characteristics

PSA：

XLogP3：

3.7

Density：

1.79±0.1 g/cm3(Predicted)

Melting Point：

68-69 °C

1-Ethynyl-4-iodobenzene Use and Manufacturing

To a solution of ((4-iodophenyl)ethynyl)trimethylsilane (5) (2.07 g, 6.23 mmol) in methanol (40 mL) was added KTo a solution of ((4-iodophenyl)ethynyl)trimethylsilane (5) (2.07 g, 6.23 mmol) in methanol (40 mL) was added K2CO3 (8.0 g, 57.9 mmol) and the reaction was allowed to stir for 48 hours. The volatiles were then removed in vacuo General procedure: (3-Methoxypent-1-yne-1, 5-diyl)dibenzene (10a) A 10 mL test tube equipped with a magnetic stirring bar was charged with IPrAu(BTZ-H) OTf (1.7 mg, 1.99 mumol, 2 mol%) and THF (200 muL, 0.5 M). To the solution were added acetal 8a (18.0 mg, 0.100 mmol) and alkyne 2a (55.0 muL, 0.500 mmol, 5.0 eq) at room temperature. The mixture was heated at 100C and the solution was stirred until TLC (hexanes-Et2O = 10 : 1) indicated a complete consumption of acetal 8a. The reaction was quenched with saturated aqueous NaHCO3 and the mixture was extracted with AcOEt three times. The combined organic extracts were washed with brine, dried over Na2SO4, and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (hexanes-Et2O = 60 : 1) to afford propargyl ether 10a (21.9 mg, 87.5 mumol, 87%).

Computed Properties

Molecular Weight:228.03
XLogP3:3.7
Rotatable Bond Count:1
Exact Mass:227.94360
Monoisotopic Mass:227.94360
Heavy Atom Count:9
Complexity:123
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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766-99-4 1-ethynyl-4-iodobenzene

CAS No.: 766-99-4

Grade: Industrial Grade

Content: 95%

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