[ CAS No. 636-46-4 ]

Name: 636-46-4|4-Hydroxyisophthalic acid|98%
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Quality Control of [ 636-46-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 636-46-4 ]

SDS Specification

Alternatived Products of [ 636-46-4 ]

Product Details of [ 636-46-4 ]

CAS No. :	636-46-4	MDL No. :	MFCD00010391
Formula :	C₈H₆O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCEQKAQCUWUNML-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	12490
Synonyms :

Calculated chemistry of [ 636-46-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.38
TPSA :	94.83 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.35 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.142 mg/ml ; 0.000777 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	49.0 mg/ml ; 0.269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Safety of [ 636-46-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 636-46-4 ]

* 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 [ 636-46-4 ]
Downstream synthetic route of [ 636-46-4 ]

[ 636-46-4 ] Synthesis Path-Upstream 1~4

1
[ 636-46-4 ]
[ 79128-78-2 ]

Reference： [1] Journal of the Chemical Society, 1956, p. 3099,3102

2
[ 67-56-1 ]
[ 636-46-4 ]
[ 79128-78-2 ]
[ 5985-24-0 ]

Reference： [1] Journal of the Chemical Society, 1956, p. 3099,3102

3
[ 619-72-7 ]
[ 34133-58-9 ]
[ 636-46-4 ]

Reference： [1] Patent: US3933807, 1976, A,

4
[ 636-46-4 ]
[ 616-76-2 ]
[ 855641-74-6 ]

Reference： [1] Chemische Berichte, 1878, vol. 11, p. 790,792

[ 636-46-4 ] Synthesis Path-Downstream 1~69

2
[ 64-17-5 ]
[ 636-46-4 ]
[ 90844-13-6 ]
[ 5985-25-1 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

3
[ 64-17-5 ]
[ 636-46-4 ]
[ 5985-25-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With thionyl chloride; for 1h;Cooling with ice; Reflux;	To a 50 ml three-necked flask, 30 ml of ethanol was added, and 1.82 g (0.01 mol)<strong>[636-46-4]4-hydroxy-1,3-benzenedicarboxylic acid</strong>,1.5 ml (0.02 mol, 2.38 g) of SOCl2 was added dropwise under an ice bath,After completion of the dropwise addition, the reaction was continued for 1 hour, and the temperature was refluxed. The reaction mixture was concentrated to dryness,Ethyl acetate was added thereto, and the organic layer was washed successively with saturated sodium hydrogencarbonate solution and saturated brine, and dried over anhydrous sodium sulfate. The filtrate was evaporated to dryness under reduced pressure, and the residue was dissolved by adding 10 ml of ethanol and left in a refrigerator overnight,A white snowflake-like solid precipitation, filtration,The filter cake was washed with distilled water and the sample was dried at low temperature to give 2.26 g of product in 95.0% yield

Reference： [1]Patent: CN105884620,2016,A .Location in patent: Paragraph 0035; 0036
[2]Chemische Berichte,1878,vol. 11,p. 374

4
[ 88-61-9 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1878,vol. 11,p. 900
Chemische Berichte,1880,vol. 13,p. 1554

5
[ 583-70-0 ]
[ 6939-93-1 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1891,vol. 24,p. 3768

6
[ 327-76-4 ]
[ 636-46-4 ]

Reference： [1]Journal of general chemistry of the USSR,1965,vol. 35,p. 1944 - 1947
Zhurnal Obshchei Khimii,1965,vol. 35,p. 1952 - 1955
[2]Journal of general chemistry of the USSR,1965,vol. 35,p. 1944 - 1947
Zhurnal Obshchei Khimii,1965,vol. 35,p. 1952 - 1955

7
[ 577-05-9 ]
[ 636-46-4 ]

Reference： [1]Journal of general chemistry of the USSR,1965,vol. 35,p. 1944 - 1947
Zhurnal Obshchei Khimii,1965,vol. 35,p. 1952 - 1955

8
[ 63296-13-9 ]
[ 636-46-4 ]

Reference： [1]Tetrahedron Letters,1984,vol. 25,p. 4565 - 4568

9
[ 126774-27-4 ]
[ 636-46-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1989,vol. 28,p. 870 - 871

10
[ 636-46-4 ]
[ 543-20-4 ]
bis(2,4-dicarboxyphenyl)succinate [ No CAS ]

Reference： [1]Journal of Pharmaceutical Sciences,1984,vol. 73,p. 1851 - 1853

11
[ 78-83-1 ]
[ 636-46-4 ]
2-hydroxy-5-(isobutoxycarbonyl)benzoic acid [ No CAS ]
4-hydroxy-3-(isobutoxycarbonyl)benzoic acid [ No CAS ]
diisobutyl 4-hydroxyisophthalate [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 5047 - 5050

12
[ 6939-93-1 ]
[ 636-46-4 ]

Yield	Reaction Conditions	Operation in experiment
97%	With water; sodium carbonate;N,N,N,N,-tetramethylethylenediamine; copper(I) bromide; at 85℃; for 18h;	4-bromoasophthalic acid (1 g, 4.1 mmol) was dissolved in distilled water (4 mL) and sodium bicarbonate (1.2 g, 11 mmol) was added. The resulting solution was stirred for 1 and a half our at 85 C. N1, N1, N2, N2-tetramethylethane-1,2-diamine (31 mg, 270 umol) and cooper bromide (18 mg, 126 umol) were dissolved in distilled water (0.5 mL). The resulting solution was stirred for 1 hour. The two resulting solutions were mixed and stirred for 18 hours at 85 C., cooled to room temperature, and acidified with 1N HCl aqueous solution. The resulting solid was filtered under reduced pressure, washed with water, and dried under reduced pressure to yield Compound XXXVI (720 mg (97%)).1H NMR (600 MHz, DMSO-d6) delta 8.34 (t, J=3.6 Hz, 1H), 8.04 (dt, J=1.2 Hz, 13.2 Hz, 1H), 7.05 (dd, J=3.6 Hz, 12.6 Hz, 1H)
97%	With N,N,N,N,-tetramethylethylenediamine; sodium hydrogencarbonate; copper(I) bromide; In water; at 85℃; for 20.5h;	4-bromoasophthalic acid (1 g, 4.1 mmol) was dissolved in distilled water (4 mL) and sodium bicarbonate (1.2 g, 11 mmol) was added. The resulting solution was stirred for 1 and a half our at 85C. N1, N1, N2, N2-tetramethylethane-1,2-diamine(31 mg, 270 umol) and cooper bromide (18 mg, 126 umol) were dissolved in distilled water (0.5 mL). The resulting solution was stirred for 1 hour. The two resulting solutions were mixed and stirred for 18 hours at 85C, cooled to room temperature, and acidified with 1N HCl aqueous solution. The resulting solid was filtered under reduced pressure, washed with water, and dried under reduced pressure to yield Compound XXXVI (720 mg (97%)). 1H NMR (600MHz, DMSO-d6) delta 8.34(t, J = 3.6Hz, 1H), 8.04(dt, J = 1.2Hz, 13.2Hz, 1H), 7.05(dd, J =3.6Hz, 12.6Hz, 1H)
82%		The same procedure as described in Example 24 was performed but using 2.45 g (10.0 mmol) of 4-bromoisophthalic acid as the substrate and 2.70 g (25.5 mmol) of Na2CO3 instead of Ca(OH)2. A total of 1.49 g (8.2 mmol, 82% yield) of 4-hydroxyisophthalic acid was collected. The purity was determined by 1H NMR to be 88%.

Reference： [1]Patent: US2012/264727,2012,A1 .Location in patent: Page/Page column 44
[2]Patent: EP2706062,2014,A2 .Location in patent: Paragraph 0141
[3]Patent: US7335791,2008,B1 .Location in patent: Page/Page column 21

13
[ 636-46-4 ]
[ 258331-06-5 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 214 - 219

14
[ 636-46-4 ]
[ 258330-84-6 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 214 - 219

15
[ 636-46-4 ]
tris(2,4-di-tert-butoxycarboxylphenyl) trimesate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 214 - 219

16
[ 117845-28-0 ]
[ 636-46-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1989,vol. 28,p. 870 - 871

17
[ 5985-24-0 ]
[ 636-46-4 ]

Yield	Reaction Conditions	Operation in experiment
32.88 g	With water; sodium hydroxide; at 100℃; for 2h;	100.00 g of the waste residue of wintergreen oil was dissolved in 300 ml of methanol, water bath stirring while hot filtration, the filtrate was allowed to settle to precipitate a solid. The filter cake was collected by filtration and dried to collect 30.56 g of crude 4-hydroxyisophthalic acid dimethyl ester, take 17.00gNaOH solid with water as the solvent preparation 30percent NaOH solution, the crude dimethyl 4-hydroxyisophthalate was dissolved in the aqueous NaOH solution and refluxed in a water bath at 100 ° C for 2 hours. After cooling to room temperature, the filtrate was collected by filtration, decolorized by the addition of 3.00 g of activated charcoal, and refluxed at 100 ° C for 1 hour in a water bath. The filter cake was collected by filtration and dried to obtain 32.88 g of 4-hydroxyisophthalic acid. The reaction mixture was filtered and washed with water.

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102
[2]Patent: CN105949047,2016,A .Location in patent: Paragraph 0026; 0027

18
[ 636-46-4 ]
[ 79128-78-2 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

19
[ 636-46-4 ]
[ 108129-60-8 ]

Reference： [1]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390
[2]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390
[3]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390

20
[ 636-46-4 ]
[ 4707-77-1 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

21
[ 636-46-4 ]
[ 98557-02-9 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

22
[ 636-46-4 ]
[ 100391-59-1 ]

Reference： [1]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390
[2]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390
[3]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390

23
[ 636-46-4 ]
[ 100610-46-6 ]

Reference： [1]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390

24
[ 636-46-4 ]
[ 88613-55-2 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

25
[ 636-46-4 ]
[ 41684-11-1 ]

Reference： [1]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390

26
[ 636-46-4 ]
[ 99843-85-3 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

27
[ 636-46-4 ]
[ 7437-20-9 ]

Reference： [1]Chemische Berichte,1878,vol. 11,p. 790,792

28
[ 636-46-4 ]
[ 101421-79-8 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

29
[ 636-46-4 ]
[ 98953-42-5 ]

Reference： [1]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390

30
[ 636-46-4 ]
[ 99060-94-3 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

31
[ 636-46-4 ]
[ 102541-30-0 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

32
[ 636-46-4 ]
[ 54176-51-1 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102
[2]Patent: CN107935840,2018,A

33
[ 636-46-4 ]
[ 99856-47-0 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

34
[ 636-46-4 ]
[ 95088-54-3 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102
[2]Journal of the Chemical Society,1956,p. 3099,3102

35
[ 636-46-4 ]
[ 71932-29-1 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

36
[ 636-46-4 ]
[ 101270-24-0 ]

Reference： [1]Bollettino Chimico Farmaceutico,1957,vol. 96,p. 388,390

37
[ 636-46-4 ]
[ 98589-65-2 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

38
[ 636-46-4 ]
[ 22235-28-5 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102
[2]Patent: DE555410,1932,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 19,p. 677

39
[ 636-46-4 ]
5-carboxy-2-hydroxy-3-methoxycarbonyl-benzenediazonium-betaine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

40
[ 636-46-4 ]
[ 88-89-1 ]

Reference： [1]Journal of the Chemical Society,1956,p. 3099,3102

41
[ 7501-68-0 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1892,vol. 25,p. 2797

42
[ 69-72-7 ]
[ 636-46-4 ]

Reference： [1]Journal of the Chemical Society,1936,p. 554
[2]Journal of the Chemical Society,1936,p. 554
[3]Journal of the Chemical Society,1936,p. 554
[4]Journal of the Chemical Society,1936,p. 554

43
[ 6880-04-2 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1879,vol. 12,p. 818,821

44
[ 70347-04-5 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1879,vol. 12,p. 818,821

45
[ 108-95-2 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1877,vol. 10,p. 2190
[2]Chemische Berichte,1877,vol. 10,p. 2190
[3]Chemische Berichte,1877,vol. 10,p. 2190
[4]Chemische Berichte,1877,vol. 10,p. 2190

46
[ 6738-23-4 ]
[ 636-46-4 ]

Reference： [1]Chemische Berichte,1878,vol. 11,p. 900
Chemische Berichte,1880,vol. 13,p. 1554

47
[ 636-46-4 ]
4-(4-Aminomethyl-cyclohexanecarbonyloxy)-isophthalic acid [ No CAS ]

Reference： [1]Journal of medicinal chemistry,1972,vol. 15,p. 247 - 255

48
[ 636-46-4 ]
[ 38688-43-6 ]

Reference： [1]Journal of medicinal chemistry,1972,vol. 15,p. 247 - 255

49
[ 626-02-8 ]
[ 636-46-4 ]

Reference： [1]Chemical and pharmaceutical bulletin,1969,vol. 17,p. 1279 - 1283

50
[ 23454-14-0 ]
[ 636-46-4 ]

Reference： [1]Chemical and pharmaceutical bulletin,1969,vol. 17,p. 1279 - 1283

51
[ 636-46-4 ]
[ 61842-44-2 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; N,N-dimethyl-formamide;Heating / reflux;	Intermediate D: 4-hydroxy-N,N'-bis[(4-methoxyphenyl)methyl]-1,3- benzenedicarboxamide A mixture of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> (2.0 g; 11 mmol) in thionyl chloride (20 ml) and DIMETHYLFORMAMIDE (2 drops) was heated at reflux under stirring overnight. The excess of thionyl chloride was removed by evaporation and the residue dissolved into dichloromethane (100 ml). After cooling, 4-methoxybenzylamine (6.8 g; 50 mmol) was added in one portion and the mixture obtained was stirred at room temperature for 1 hour. The insoluble solid was separated by filtration and purified by chromatography on silica gel (CH2CL2 95/methanol 5) to give 2.0 g of the entitled compound (yield: 43%) as a white solid pure in TLC (CH2CI2 90/methanol 10; Rf = 0.70).

Reference： [1]Patent: WO2004/322,2003,A1 .Location in patent: Page 22

52
[ 636-46-4 ]
[ 67-64-1 ]
[ 866931-46-6 ]

Yield	Reaction Conditions	Operation in experiment
77%	With trifluoroacetic acid; trifluoroacetic anhydride; at 100℃; for 24h;	Example 19; 5- {r {4-( (4-butylphenyl)ethynyl]benzyl} (hexyl)amino ] carbonyl } -2-hydroxy- benzoic acid. N-methvl-D-glucamine (i.e. 1-deox(at)(methylamino(at) (at) glucitoi) salt; Step a); Formation of 2,2-dimethyl-4-oxo-4H-1,3-benzodioxine-6-carbbxylic acid; A suspension of 4-hydroxyisophtalic acid (Aldrich, 5.0 g, 27.5 mmol) in acetone (10 mL), TFA (30 mL) and TFAA (10 mL) was heated at 100C for 24 hrs. The reaction mixture was concentrated under reduced pressure. The residue was taken up with an aqueous solution of HCI (100 mL, IN) and extracted with EtOAc (3x200 mL): The combined organic layers were dried over MgS04 and the solvents were removed under reduced pressure. The crude compound was recrystallized in EtzO (50 mL) to give 4.67 g (77%) of the title compound as a beige powder.
57%	With trifluoroacetic acid; trifluoroacetic anhydride; at 100℃; for 8h;	Compound XXXVI (720 mg, 3.95 mmol) was dissolved in trifluoroacetic acid (4.32 mL). Acetone (2 mL) and trifluoroacetic anhydride (TFAA) (1.45 mL) were added sequentially. The resulting solution was stirred for 8 hours at 100 C., cooled to room temperature, and concentrated under reduced pressure. The resultant was dissolved in ethyl acetate (100 mL) and washed with 1N HCl aqueous solution (50 mL). The organic layer was dehydrated with anhydrous sodium sulfate and concentrated under reduced pressure. The thus-obtained solid was filtered under reduced pressure to yield Compound XXXVII (500 mg (57%)).1H NMR (600 MHz, chloroform-d1) delta 8.76 (d, J=2.4 Hz, 1H), 8.30 (dd, J=9.0 Hz, 1.8 Hz, 1H), 7.08 (d, J=8.4 Hz, 1H), 1.78 (s, 6H)
57%	With trifluoroacetic acid; trifluoroacetic anhydride; at 100℃; for 8h;	Compound XXXVI (720 mg, 3.95 mmol) was dissolved in trifluoroacetic acid (4.32 mL). Acetone (2 mL) and trifluoroacetic anhydride (TFAA) (1.45 mL) were added sequentially. The resulting solution was stirred for 8 hours at 100C, cooled to room temperature, and concentrated under reduced pressure. The resultant was dissolved in ethyl acetate (100 mL) and washed with 1N HCl aqueous solution (50 mL). The organic layer was dehydrated with anhydrous sodium sulfate and concentrated under reduced pressure. The thus-obtained solid was filtered under reduced pressure to yield Compound XXXVII (500 mg (57%)). 1H NMR (600MHz, chloroform-d1) delta 8.76(d, J= 2.4Hz, 1H), 8.30(dd, J =9.0Hz, 1.8Hz, 1H), 7.08(d, J = 8.4Hz, 1H), 1.78(s, 6H)

Reference： [1]Patent: WO2005/97773,2005,A1 .Location in patent: Page/Page column 83-84
[2]Patent: US2012/264727,2012,A1 .Location in patent: Page/Page column 44; 45
[3]Patent: EP2706062,2014,A2 .Location in patent: Paragraph 0142

53
[ 64-17-5 ]
[ 636-46-4 ]
[ 90844-13-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In ethanol; for 4h;Heating / reflux;	a) 4-Hydroxyisophthalic acid 1-ethyl ester To a solution of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> (10.0 g) in ethanol (100 mL) was added conc. sulfuric acid (3.0 mL), and the mixture was heated for 4 hours under reflux. The reaction solution was allowed to stand for cooling to room temperature, and poured into ice-water. Sodium bicarbonate was added thereto while stirring until the pH reached 10 to 11. The resulting precipitated solid was filtered off. To the filtrate was added conc. hydrochloric acid until the pH reached 2 to 3, and the precipitated solid was fltered off. The filtered solid was recrystallized from methanol and water (2:1, v/v) to give the title compound (4.53 g).

Reference： [1]Patent: US2006/89392,2006,A1 .Location in patent: Page/Page column 41

54
[ 636-46-4 ]
[ 5985-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In methanol;	EXAMPLE 64 4-Ethoxy-N'1, N"3-bis-(3-methoxy-benzyl)-isophthalamide Into a flask was placed <strong>[636-46-4]4-hydroxy-isophthalic acid</strong> (25.46 g) and 200 mL of methanol. Concentrated sulfuric acid (20 mL) was slowly added. The mixture was refluxed for 48 hours; upon cooling a copious white precipitate formed, which was collected by filtration. The white solid obtained was washed with water, then dried under vacuum at 50° C. to yield 26.65 g of <strong>[636-46-4]4-hydroxy-isophthalic acid</strong> dimethyl ester.
	In methanol;	i 4-Hydroxy-1,3-benzenedioic acid, dimethyl ester A mixture of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> (25 g) and trimethylsily chloride (100 ml) in methanol (200 ml) was heated at reflux for 4 hours. The mixture was evaporated and partitioned between ethyl acetate and aqueous sodium bicarbonate. The organic phase was dried (MgSO4) and evaporated. Yield 25.67 g. Used directly in the next step.

Reference： [1]Patent: US2002/156061,2002,A1
[2]Patent: US6200981,2001,B1

55
[ 636-46-4 ]
[ 100-39-0 ]
[ 27727-44-2 ]

Yield	Reaction Conditions	Operation in experiment
60%	In hexane; dichloromethane; N,N-dimethyl-formamide;	(a) benzyl 4-hydroxyisophthalate To a solution of 5.5 g (30 mmoles) of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> in 200 ml of DMF, there are added, by small portions 1.8 g (60mmoles) of sodium hydride (80% in oil). The mixture is stirred until the cessation of gaseous emission. There are then added 7.2 ml (60 mmoles) of benzyl bromide and the mixture is stirred for 4 hours at ambient temperature. The reaction medium is poured into water and extracted with ethyl ether. The organic phase is decanted, washed with water, dried on magnesium sulfate and evaporated. The resulting residue is purified by chromatography on a silica column by eluding with a 30:70 mixture of dichloromethane and hexane. After evaporation of the solvents, 6.5 g (60% yield) of the expected ester having a melting point of 68-70 C. are recovered.
60.7%	With sodium hydride; In N,N-dimethyl-formamide; at 20℃; for 1h;Cooling with ice; Reflux;	1.82 g (0.01 mol) of <strong>[636-46-4]4-hydroxy-1,3-benzenedicarboxylic acid</strong> was dissolved in 70 ml of DMF,0.48 g (0.02 mol) of sodium hydride was stirred until no more gas was generated, and then 2.4 ml (0.02 mol) of benzyl bromide was added dropwise, After stirring at room temperature for 1 h, the reaction was heated and refluxed. The reaction solution was cooled and poured into water, The mixture was extracted with ether and washed with brine, dried over anhydrous sodium sulfate, and the filtrate was evaporated to dryness under reduced pressure. The residue was purified by column chromatography(Ethyl acetate: petroleum ether = 5: 1) to give 2.20 g of a white solid in 60.7% yield.

Reference： [1]Patent: US5200550,1993,A
[2]Patent: CN105884620,2016,A .Location in patent: Paragraph 0039; 0040

56
heptamethylamino-propyltrisiloxane [ No CAS ]
[ 636-46-4 ]
2-hydroxy-5-›3-[1,3,3,3-tetramethyl-[1-[(trimethyl-silyl)oxy]disiloxanyl]propyl-amido]benzoic acid [ No CAS ]
2-hydroxy-5-[3-[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]disiloxanyl]-propylamido]benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
20%	With thionyl chloride; triethylamine; In N,N-dimethyl-formamide;	EXAMPLE 11 Preparation of 2-hydroxy-5-[3-[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]disiloxanyl]-propylamido]benzoic acid To a solution of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> (5 g, 0.0275 mol) in DMF (25 ml) at 200 C. was added thionyl chloride (2.2 ml, 0.03 mol), over 10 minutes, and the mixture was left to react for 1 hour. This yellow solution was poured over 1 hour into a mixture of triethylamine (6.1 g, 0.06 mol) and heptamethylaminopropyltrisiloxane (8.4 g, 0.03 mol). The mixture, which became heterogenous, was left stirring for 6 hours at 20 C. This reaction mixture was poured into water. The gummy paste obtained was triturated with water and then with dichloromethane. The precipitate obtained was recrystallized from an ethanol/water mixture to give 2.5 g (yield: 20%) of 2-hydroxy-5-?3-[1,3,3,3-tetramethyl-[1-[(trimethyl-silyl)oxy]disiloxanyl]propyl-amido]benzoic acid in the form of a white powder. m.p.: 222-224 C. UV (ethanol) lambdamax =308 nm, epsilonmax =100 Elemental analysis for C18 H33 NO6 Si3 theory: C 48.7 H 7.5 N 3.1 Si 19.0 found: C 48.9 H 7.4 N 2.9 Si 19.0

Reference： [1]Patent: US5756485,1998,A

57
[ 636-46-4 ]
[ 137962-08-4 ]

Yield	Reaction Conditions	Operation in experiment
45%		COMPARATIVE EXAMPLE 3 STR9 Comparative Example 1 was repeated except that 36.4 g (200 mmoles) of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> was used instead of 27.6 g (200 mmoles) of p-hydroxybenzoic acid to obtain 26.9 g of 2-(2'-hydroxyphenyl)benzotriazol-3',5'-dicarboxylic acid. The yield was 45%. The wavelength of the maximal absorption of ultraviolet light on the product obtained, in ethanol, was 310 nm. The analysis results of the product are as follows. Mass spectrometery 299 (M+)

Reference： [1]Patent: US5071995,1991,A

58
[ 99-77-4 ]
[ 497-19-8 ]
[ 34133-59-0 ]
[ 636-46-4 ]

Yield	Reaction Conditions	Operation in experiment
	In dimethyl sulfoxide;	a. Ethyl p-nitrobenzoate (1.95g.) was heated in dimethylsulphoxide (15 ml.) with dry powdered potassium cyanide (2g.) at 110-120C. for 31/2 hours. The solution was poured into water and acidified. The filtered solid was shaken with 10% aqueous sodium carbonate containing some sodium hydroxide, filtered and acidified. The crystals obtained on standing were recrystallized from hot water to give ethyl 3-cyano-4-hydroxybenzoate, m.p. 192-193C., which was hydrolyzed with concentrated hydrochloric acid to yield 4-hydroxyisophthalic acid, m.p. 310C.

Reference： [1]Patent: US3933807,1976,A

59
[ 636-46-4 ]
[ 2393-23-9 ]
4-hydroxy-N,N'-bis[(4-methoxyphenyl)methyl]-1,3-benzenedicarboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	In N-methyl-acetamide; thionyl chloride; dichloromethane;	Intermediate D: 4-hydroxy-N,N'-bis[(4-methoxyphenyl)methyl]-1,3-benzenedicarboxamide A mixture of <strong>[636-46-4]4-hydroxyisophthalic acid</strong> (2.0 g; 11 mmol) in thionyl chloride (20 ml) and dimethylformamide (2 drops) was heated at reflux under stirring overnight. The excess of thionyl chloride was removed by evaporation and the residue dissolved into dichloromethane (100 ml). After cooling, 4-methoxybenzylamine (6.8 g; 50 mmol) was added in one portion and the mixture obtained was stirred at room temperature for 1 hour. The insoluble solid was separated by filtration and purified by chromatography on silica gel (CH2Cl2 95/methanol 5) to give 2.0 g of the entitled compound (yield: 43%) as a white solid pure in TLC (CH2Cl2 90/methanol 10; Rf=0.70).

Reference： [1]Patent: US2004/6077,2004,A1

60
[ 366-18-7 ]
[ 636-46-4 ]
[ 5743-04-4 ]
[Cd₃(2,2'-bipyridine)3(4-hydroxy-isophthalate)2] [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2004,vol. 357,p. 1389 - 1396

61
[ 366-18-7 ]
zinc acetate hydrate [ No CAS ]
[ 636-46-4 ]
[Zn₃(2,2'-bipyridine)3(4-hydroxy-isophthalate)2]*5H₂O [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2004,vol. 357,p. 1389 - 1396

62
[ 366-18-7 ]
[ 636-46-4 ]
[ 6147-53-1 ]
[Co₃(2,2'-bipyridine)3(4-hydroxy-isophthalate)2]*5H₂O [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2004,vol. 357,p. 1389 - 1396

63
[ 201230-82-2 ]
[ 119-30-2 ]
[ 636-46-4 ]

Reference： [1]Angewandte Chemie - International Edition,2010,vol. 49,p. 1867 - 1870

64
[ 636-46-4 ]
[ 100-39-0 ]
[ 1285516-43-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetone; at 50℃;	To a suspension of 4-hydroxy-1 ,3-benzenedicarboxylic acid (5 g, 27.5 mmol) and K2C03 ( 3.66 g, 99 mmol) in acetone ( 80 mi) stirred at room temperature was added bromomethyl)benzene (16.90 g, 99 mmol) dropwise. The reaction mixture was stirred at 50 C overnight. The mixture was cooled to room temperature, and filtered. The filtrate was concentrated to afford the crude product, which was added to a silica gei column (100g) and was eluted with hexanes/ethyl acetate = 10:1 (2 L) to yield the title compound as a colourless oil. 6.6 g.MS (eiectrospray): m/z [M+Na]+ = 474.9

Reference： [1]Patent: WO2011/38572,2011,A1 .Location in patent: Page/Page column 62

65
[ 636-46-4 ]
C₁₆H₁₃ClO₄ [ No CAS ]

Reference： [1]Patent: WO2011/38572,2011,A1

66
[ 636-46-4 ]
[ 1285516-49-5 ]

Reference： [1]Patent: WO2011/38572,2011,A1

67
[ 636-46-4 ]
[ 1285516-51-9 ]

Reference： [1]Patent: WO2011/38572,2011,A1

68
[ 636-46-4 ]
[ 1285516-52-0 ]

Reference： [1]Patent: WO2011/38572,2011,A1

69
[ 636-46-4 ]
[ 1285516-54-2 ]

Reference： [1]Patent: WO2011/38572,2011,A1

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H314	Causes severe skin burns and eye damage
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H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
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H320	Causes eye irritation
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Code	Phrase
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H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 636-46-4 ]

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[ 636-46-4 ] Synthesis Path-Upstream 1~4

[ 636-46-4 ] Synthesis Path-Downstream 1~69

Related Functional Groups of [ 636-46-4 ]

Aryls

Carboxylic Acids

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[ 636-46-4 ]