[ CAS No. 432025-97-3 ] {[proInfo.proName]}

Name: 432025-97-3|5-Ethynylisophthalic acid|95%
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Quality Control of [ 432025-97-3 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 432025-97-3 ]

CAS No. :	432025-97-3	MDL No. :	MFCD14635840
Formula :	C₁₀H₆O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKEUZQRIANAGPB-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	12080905
Synonyms :

Safety of [ 432025-97-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 432025-97-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 432025-97-3 ]
Downstream synthetic route of [ 432025-97-3 ]

[ 432025-97-3 ] Synthesis Path-Upstream 1~6

1
[ 313648-72-5 ]
[ 432025-97-3 ]

Yield	Reaction Conditions	Operation in experiment
77%	Stage #1: With sodium hydroxide In tetrahydrofuran at 20℃; for 4 h; Stage #2: at 20℃; for 2 h;	5-Ethynylisophthalic acid (4). 5-Ethynylisophthalic acid was prepared in one step by reacting dimethyl-5-(trimethylsilylethynyl)isophthaloate (3) (0.7 g, 3.2 mmol) with NaOH (1.412 g, 35.3 mmol) in THF (20 ml) at r. t. for 4 h. The precipitate formed was centrifuged down, dissolved in aq. NaOH (0.1 M, 50 ml) and stirred for 2 h at room temperature. The reaction mixture was cooled to 0° C. on an ice bath, acidified with 10percent HCl to pH1-2. The precipitate formed was isolated by centrifugation, washed twice with water and dried, giving the target compound as a powder. Yield: 0.47 g, 77percent.

Reference： [1] Patent: US2014/4048, 2014, A1, . Location in patent: Paragraph 0089
[2] Inorganic Chemistry, 2011, vol. 50, # 18, p. 9097 - 9105

2
[ 857250-41-0 ]
[ 432025-97-3 ]

Yield	Reaction Conditions	Operation in experiment
95.2%	Stage #1: With sodium hydroxide; ascorbic acid In water at 80℃; for 4 h; Stage #2: With hydrogenchloride In water at 20 - 80℃; for 4 h;	In a 200 ml three-neck flask, 34.5 g of dimethyl 5-(3-hydroxy-3-methylbutyl-1-yl)isophthalate (the compound represented by the formula (2)), 60 g of water, and 2.2 g of ascorbic acid (a reducing agent) were added in a nitrogen stream, and stirred. Added thereto was 60 g of a 25percent aqueous solution of sodium hydroxide, and thereafter, the mixture was heated and the temperature thereof was elevated to 80° C. The mixture was reacted at 80° C. for 4 hours, and thereafter, cooled down to 50° C. Added thereto was activated carbon, and stirred for 30 minutes. Subsequently, the activated carbon was removed by suction filtration using celite, and water used for washing a filter element was also added thereto. 50.7 g of 35.5percent concentrated hydrochloric acid was added to the aforementioned aqueous solution, and the inner temperature was once elevated to 80° C., and thereafter, gradually cooled down to room temperature over 4 hours. A precipitated product was taken out by suction filtration, and washed with 50 g of running distilled water and dried by air at 50° C. for 2 days, whereby 22.6 g of white powder of 5-ethynylisophthalic acid was obtained (yield percent: 95.2percent).The white powder thus obtained was analyzed based on HPLC. The area ratio of light absorbance at 254 nm was 97.8percent, and 1,4-bis(3,5-dicarboxylphenyl)-1,3-butadiyne that is an oxidation by-product was almost not detected.
93.5%	Stage #1: With sodium hydroxide In water at 80℃; for 4 h; Stage #2: With hydrogenchloride In water at 20 - 80℃; for 4 h;	5-ethylnylisophthalic acid was synthesized without using ascorbic acid in Example 2, and was taken out by distillation under reduced pressure (yield: 22.2 g, percent yield: 93.5percent).This product was analyzed based on HPLC, and the area ratio of the light absorbance at 254 nm was 81.1percent, and 1,4-bis(3,5-dicarboxylphenyl)-1,3-butadiyne that is an oxidation by-product was detected at the area ratio of 16. 9percent.

Reference： [1] Patent: US2008/287705, 2008, A1, . Location in patent: Page/Page column 6
[2] Patent: US2008/287705, 2008, A1, . Location in patent: Page/Page column 6

3
[ 313648-56-5 ]
[ 432025-97-3 ]

Reference： [1] Photochemistry and Photobiology, 2007, vol. 83, # 6, p. 1513 - 1528
[2] Inorganic Chemistry, 2011, vol. 50, # 18, p. 9097 - 9105

4
[ 368455-17-8 ]
[ 432025-97-3 ]

Reference： [1] Chemical Communications, 2010, vol. 46, # 23, p. 4196 - 4198

5
[ 51839-15-7 ]
[ 432025-97-3 ]

Reference： [1] Inorganic Chemistry, 2011, vol. 50, # 18, p. 9097 - 9105
[2] Supramolecular Chemistry, 2011, vol. 23, # 5, p. 398 - 406

6
[ 857250-41-0 ]
[ 432025-97-3 ]

Reference： [1] Supramolecular Chemistry, 2011, vol. 23, # 5, p. 398 - 406

[ 432025-97-3 ] Synthesis Path-Downstream 1~32

1
dipotassium 5-ethynylisophthalate [ No CAS ]
[ 432025-97-3 ]

Yield	Reaction Conditions	Operation in experiment
99.5%	With hydrogenchloride; In water;	[Preparation of 5-ethynylisophthalic acid from dipotassium 5-ethynylisophthalate] Dipotassium 5-ethynylisophthalate in an amount of 5 g (0.019 moles) was dissolved into 20 ml of ion-exchanged water and insoluble substances were removed by filtration with a 5C filter paper. To the obtained filtrate, a 5 moles/liter hydrochloric acid was added under stirring until the pH became 1. The formed solid substance was separated by filtration, washed with ion-exchanged water and filtered. The filtration and the washing were repeated twice. The obtained solid substance was dried at 50ØC under a reduced pressure and 3.6 g of 5-ethynylisophthalic acid was obtained (the yield: 99.5%).

Reference： [1]Patent: EP1346975,2003,A1
[2]Supramolecular Chemistry,2011,vol. 23,p. 398 - 406

2
[ 432025-97-3 ]
[ 957420-97-2 ]
5,5′-(1,4-phenylenedi-2,1-ethynediyl)bis(1,3-benzenedicarboxylic acid) [ No CAS ]