88038-94-2|4'-Propyl-[1,1'-Biphenyl]-4-carboxylic acid| Ambeed

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Quality Control of [ 88038-94-2 ] Purity: 98% SDS Specification

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Product Details of [ 88038-94-2 ]

CAS No. :	88038-94-2
Formula :	C₁₆H₁₆O₂
M.W :	240.30
SMILES Code :	CCCC1=CC=C(C=C1)C1=CC=C(C=C1)C(O)=O
MDL No. :	MFCD00017335
InChI Key :	HCPBURTZSXRGBN-UHFFFAOYSA-N
Pubchem ID :	522891

Safety of [ 88038-94-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of [ 88038-94-2 ]

* 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.

Downstream synthetic route of [ 88038-94-2 ]

[ 88038-94-2 ] Synthesis Path-Downstream 1~35

1
[ 106-44-5 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-methylphenyl ester [ No CAS ]

References: [1]Patent: DE2535046,1977,A1 .
Chem.Abstr.,1977,vol. 86.
Chem.Abstr.,1977,vol. 86.

2
[ 18979-50-5 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-n-propyloxyphenyl ester [ No CAS ]

References: [1]Patent: DE2535046,1977,A1 .
Chem.Abstr.,1977,vol. 86.
Chem.Abstr.,1977,vol. 86.

3
[ 13037-86-0 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-n-heptyloxyphenyl ester [ No CAS ]

References: [1]Patent: DE2535046,1977,A1 .
Chem.Abstr.,1977,vol. 86.
Chem.Abstr.,1977,vol. 86.

4
[ 58743-76-3 ]
[ 88038-94-2 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2000,vol. 55,p. 567 - 575.
[2]Patent: DE2535046,1977, .
Chem.Abstr.,1977,vol. 86.

5
[ 1805-61-4 ]
[ 88038-94-2 ]
[ 61733-25-3 ]

References: [1]Patent: FR2288732,1976,B1 .
    Chem.Abstr.,1976,vol. 85.
    Chem.Abstr.,1976,vol. 85.
[2]Patent: DE2535046,1977,A1 .
    Chem.Abstr.,1977,vol. 86.
    Chem.Abstr.,1977,vol. 86.

6
[ 122-94-1 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-n-butyloxyphenyl ester [ No CAS ]

References: [1]Patent: DE2535046,1977,A1 .
Chem.Abstr.,1977,vol. 86.
Chem.Abstr.,1977,vol. 86.

7
[ 2446-69-7 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-n-hexylphenyl ester [ No CAS ]

References: [1]Patent: DE2535046,1977,A1 .
Chem.Abstr.,1977,vol. 86.
Chem.Abstr.,1977,vol. 86.

8
[ 18979-53-8 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-n-pentyloxyphenyl ester [ No CAS ]

References: [1]Patent: DE2535046,1977,A1 .
Chem.Abstr.,1977,vol. 86.
Chem.Abstr.,1977,vol. 86.

9
[ 116747-80-9 ]
[ 88038-94-2 ]
C₅₈H₆₃NO₈ [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,1995,vol. 268,p. 173 - 178.

10
[ 88038-94-2 ]
[ 93972-05-5 ]

References: [1]Journal of Organic Chemistry,1999,vol. 64,p. 1823 - 1830.

11
[ 88038-94-2 ]
[ 65195-14-4 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃;	[0182] Examples 20-58:; [0183] Step 1 : General Procedure for the Preparation of Acid Chlorides. A solution of acid and oxalyl chloride (1.5 equivalents) in methylene chloride containing a catalytic amount of DMF was stirred under nitrogen at room temperature overnight. The solvent was removed under reduced pressure and the crude acid chloride used in subsequent reactions without purification.
	With thionyl chloride; In tetrachloromethane; dichloromethane;	Reference Example 54 4-[4-Propylphenyl]benzoyl Chloride A mixture of 2.0 g of 4-(4-propylphenyl]benzoic acid and 30 ml of thionyl chloride is stirred at reflux for 45 minutes. The reaction mixture is evaporated in vacuo to a residue which is evaporated from carbon tetrachloride (2*50 ml) to give a residue which is dissolved in methylene chloride.
	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; toluene; at 0℃; for 3.0h;	Method FF: To a stirred solution or suspension of the acid (1 mmol, 1 eq) in DCM (3-5 mL) was added few drops of DMF. The resulting solution was cooled to 0 C. in ice bath followed by addition of 2M (COCl)2 in toluene (1 mL, 2 eq.). This mixture was stirred at 0 C. for 3 h, and solvents were removed under vacuum to yield relatively pure acid chloride. The residue was suspended in anhydrous THF (2-3 mL), and resulting suspension was cooled to 0 C. To this suspension was added amino acid (0.5 mmol) dissolved in 1N NaOH solution (1-2 mL). The resulting mixture was stirred at rt for 16 h followed by addition of 1N HCl to pH 3. The resulting mixture was extracted with EtOAc (3×10 mL). The combined organic phase was washed with saturated aq. NaHCO3, brine, and dried over Na2SO4. Solvent was removed under vacuum to yield a mixture of the product along with starting acid as indicated by TLC and mass spectrometry (MS) analysis.The above mixture was dissolved in MeOH (3-5 mL) followed by cooling to 0 C. To this mixture was added 2M solution of TMSCHN2 in diethyl ether (4 ml, 8 eq.). This mixture was stirred at 0 C. for 10 min, and then for 20 min at rt. The yellow solution was concentrated under reduced pressure and purified by column chromatography to yield pure methyl ester.Step 1: DL-3,3,3-Trifluoro-2-[(4'-propyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester is prepared from 3,3,3-trifluoro-D,L-alanine and <strong>[88038-94-2]4-(4-n-propylphenyl)benzoic acid</strong> following Method FF (yield=86%). 1H NMR (300 MHz, CDCl3): 7.09-7.86 (m, 2H), 7.69-7.63 (m, 2H), 7.53-7.51 (m, 2H), 7.28-7.25 (m, 2H), 6.87 (d, J=9.00 Hz, 1H), 5.62-5.56 (m, 1H), 3.89 (s, 3H), 2.62 (t, J=6.00 Hz, 2H), 1.72-1.60 (m, 2H), 0.95 (t, J=9.00 Hz, 3H). 19F NMR (282 MHz, CDCl3); -70.87, -73.80.

	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 1.0h;	Method EE: 4-(4-n-Propylphenyl)benzoic acid (130 mg, 0.53 mmol), DCM (8 ml), DMF (1 drop), and oxalyl chloride (0.09 ml, 1.03 mmol) are combined and stirred at rt for 1 h. The reaction mixture is concentrated in vacuo, and the residue is redissolved in DCM (8 mL). The amine (0.47 mmol) is dissolved in pyridine and combined with the DCM mixture. The combined mixture is stirred at rt for 18 h, and diluted with ethyl acetate. The ethyl acetate solution is washed with water, dried over sodium sulfate, and concentrated in vacuo. The compound was used in the next reaction without further purification.Step 8: (2S,4R)-4-Hydroxy-4-(methoxymethyl)-1-(4'-propylbiphenylcarbonyl)-N-(tetrahydro-2H-pyran-2-yloxy)pyrrolidine-2-carboxamide from 4-(4-propylphenyl) benzoic acid is prepared from (2S,4R)-4-hydroxy-4-(methoxymethyl)-N-(tetrahydro-2H-pyran-2-yloxy)pyrrolidine-2-carboxamide and 4-(4-propylphenyl)benzoic acid following Method EE (yield=85%). ESI(-) calcd. for C28H35N2O6 (495.25), found 495.2.
	With oxalyl dichloride;N,N-dimethyl-formamide; In chloroform; at 5 - 40℃; for 2.55h;Inert atmosphere;	Into a 250 mL three neck round bottom flask was placed a magnetic stir bar, 3.60 grams (15 mmol) of 4-(-n-propylphenyl)benzoic acid (CAS RN 88038-94-2, TCI America Chemicals Inc.) and 50 mL of chloroform (CAS 865-49-6, Sigma-Aldrich Chem. Co.). To the magnetically stirred slurry was added 5 drops of dimethylformamide (CAS 68-12-2, Alfa-Aesar Chemical Co.) and the reaction was placed under a nitrogen atmosphere then placed in an ice water bath and chilled to 5-10 C. To the stirred heterogeneous mixture was added 3.81 grams (30 mmol) of oxalyl chloride (CAS 79-37-8, Alfa-Aesar Chem. Co.) dropwise from a capillary pipet over approximately 3 minutes. The reaction was then removed from the ice bath and stirred at room temperature for 2 hours. The resulting homogeneous light yellow solution was placed in a pre-heated 40 C. oil bath and warmed with stirring at 40 C. for 30 minutes. The product mixture was removed from the oil bath, filtered through fine filter paper using a Buchner funnel to remove particulates, then the light yellow solution was concentrated to dryness in vacuo. To the flask was added 50 mL chloroform and concentrated to dryness a second time to remove residual oxalyl chloride. The product mixture afforded a light yellow thick liquid which crystallized on cooling to room temperature. The collected weight was 4.16 grams which was used without further purification.
	With thionyl chloride; In N,N-dimethyl-formamide; toluene; at 20℃;	General procedure: was prepared by stirring amixture of 1a (1.16 g, 5 mmol),SOCl2 (0.59 g, 5 mmol), and several drops of DMF in toluene (30 mL) at ambient temperaturefor 5 hr. The solvent was removed under vacuum. A brown liquid (2a) was obtainedand used to next step without further purifying.
	With thionyl chloride; In N,N-dimethyl-formamide; toluene; at 20℃; for 5.0h;	General procedure: 2a was prepared by heating and stirring a mixture of 4-ethyl(4-trans-cyclohexyl)benzoicacid(1a) (1.16 g, 5 mmol) and SOCl2 (0.60 g, 5 mmol) and several drops of DMF in toluene (25 mL) at ambient temperature for 5 hr. The solvent was then removed under vaccum condition. A brown liquid (2a) was obtained and used to next step without further purifying.

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2000,vol. 55,p. 567 - 575.
[2]Chemical Communications,2000,p. 1923 - 1924.
[3]Patent: WO2005/30702,2005,A1 .Location in patent: Page/Page column 65.
[4]Patent: US5521173,1996,A .
[5]Patent: US2010/22605,2010,A1 .Location in patent: Page/Page column 35; 46.
[6]Patent: US2010/22605,2010,A1 .Location in patent: Page/Page column 35; 41.
[7]Patent: US2012/273725,2012,A1 .Location in patent: Page/Page column 17.
[8]Molecular Crystals and Liquid Crystals,2014,vol. 593,p. 151 - 164.
[9]Asian Journal of Chemistry,2015,vol. 27,p. 1883 - 1888.
[10]Molecular Crystals and Liquid Crystals,2015,vol. 608,p. 1 - 13.
[11]Molecular Crystals and Liquid Crystals,2016,vol. 630,p. 19 - 27.

12
[ 5874-57-7 ]
[ 88038-94-2 ]
[ 1027426-91-0 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3112 - 3129.

13
[ 88038-94-2 ]
[ 1027281-62-4 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3112 - 3129.

14
[ 88038-94-2 ]
(R)-2-(4'-Propyl-biphenyl-4-yl)-4,5-dihydro-oxazole-4-carboxylic acid hydroxyamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3112 - 3129.

15
[ 88038-94-2 ]
(R)-2-(4'-Propyl-biphenyl-4-yl)-4,5-dihydro-oxazole-4-carboxylic acid (4-methoxy-benzyloxy)-amide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3112 - 3129.

16
[ 88038-94-2 ]
2-(4'-Propylbiphenyl-4-yl)-5-(4-N,N-dimethylaminophenyl)-1,3,4-oxadiazole [ No CAS ]

References: [1]Chemical Communications,2000,p. 1923 - 1924.

17
[ 88038-94-2 ]
C₂₅H₃₂NO₃ [ No CAS ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2000,vol. 55,p. 567 - 575.

18
[ 220150-55-0 ]
[ 88038-94-2 ]
(R)-3-ethyl-1-methylpentyl-4'-n-propylbiphenyl-4-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 12.0h;	3.0 Grams (12.5 mmol) of <strong>[88038-94-2]4'-n-propylbiphenyl-4-carboxylic acid</strong>, 2.6 g (12.5 mmol) of N,N-dicyclohexylcarbodiimide (DCC) and 50 ml of dichloromethane were placed in a reactor, 1.6 g (12.5 mmol) of (R)-4-ethyl-2-hexanol was added, then, 0.3 g (2.49 mmol) of 4-dimethylaminopyridine was added, and the mixture was stirred at room temperature for 12 hours. [00110] After completion of the reaction, a precipitated solid was separated by filtration and washed with diethyl ether. To the filtrate was added 100 ml of diethyl ether, and the mixture was washed with 2N hydrochloric acid, with a 1N sodium hydroxide aqueous solution and then with water. An organic layer was dried over anhydrous sodium sulfate and filtered, and then the solvent was distilled off, to give 4.2 g of crude (R)-3-ethyl-1-methylpentyl-4'-n-propylbiphenyl-4-carboxylate (yield 94%). [00111] The thus-obtained crude product was purified with a liquid chromatograph, to give 3.5 g of (R)-3-ethyl-1-methylpentyl-4'-n-propylbiphenyl-4-carboxylate as an end product (yield 79%).

References: [1]Patent: US6677475,2004,B2 .Location in patent: Page column 11.

19
[ 443682-63-1 ]
[ 88038-94-2 ]
(R)-4-(3-ethyl-1-methylpentyloxycarbonyl)phenyl-4'-n-propylbiphenyl-4-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 12.0h;	1.5 Grams (6.2 mmol) of <strong>[88038-94-2]4'-n-propylbiphenyl-4-carboxylic acid</strong>, 1.29 g (6.2 mmol) of N,N-dicyclohexylcarbodiimide (DCC) and 30 ml of dichloromethane were placed in a reactor, 1.56 g (6.2 mmol) of (R)-3-ethyl-1-methylpentyl-4-hydroxybenzoate was added, then, 0.15 g (1.2 mmol) of 4-dimethylaminopyridine was added, and the mixture was stirred at room temperature for 12 hours. [00121] After completion of the reaction, a precipitated solid was separated by filtration and washed with diethyl ether. To a filtrate was added 60 ml of diethyl ether, and the mixture was washed with 2N hydrochloric acid, with a 1N sodium hydroxide aqueous solution and then with water. An organic layer was dried over anhydrous sodium sulfate and filtered, and the solvent was distilled off, to give 2.7 g of crude (R)-4-(3-ethyl-1-methylpentyloxycarbonyl)phenyl-4'-n-propylbiphenyl-4-carboxylate (yield 91%). [00122] The thus-obtained crude product was purified with a liquid chromatograph, to give 2.2 g of (R)-4-(3-ethyl-1-methylpentyloxycarbonyl)phenyl-4'-n-propylbiphenyl-4-carboxylate as an end product (yield 74%).

References: [1]Patent: US6677475,2004,B2 .Location in patent: Page column 13.

20
[ 88038-94-2 ]
[ 376639-27-9 ]

Yield	Reaction Conditions	Operation in experiment
100%		(1) 4'-Propyl-1,1'-biphenyl-4-methylalcohol The object compound was obtained from <strong>[88038-94-2]4'-propyl-4-biphenyl carboxylic acid</strong> as a solid, according to the similar manner to that of Example 79 (1). yield: 100% 1H-NMR (CDCl3) δ; 0.98 (3H, t, J=7.2 Hz), 1.67 (2H, m), 2.63 (2H, t, J=8.1 Hz), 3.49 (1H, s), 4.73 (2H, s), 7.19 (2H, d, J=8.0 Hz), 7.24-7.60 (8H, m). IR (KBr) cm-1; 3248, 2953, 2870, 1491, 1400, 1049, 1013, 800.
94%		A. Preparation of (4'-propylbιphenyl-4-y1)methanol (C33). A solution of lithium aluminum hydride (LAH) in tetrahydrςfuran (1 M1 125 mL) was treated drop-wise with a solution of 4'-propy.bipheny.-4-carboxylic acid (20 g, 83.2 mrnol) in tβtrahydrofuran (100 mL) and stirred at 25'C for about 18 hours, The reaction mixture was then diluted with diethyl ether (40 mL) and quenched in this order with 5 mL water, 5 mL of 10% sodium hydroxide, and 10 mL water, The mixture was stirred vigorously for 30 minutes and filtered through a sintered glass funnel, The aluminum salts were extracted with diethyl ether (Sx), and the combined organic phases were dried over sodium sulfate and concentrated to provide C33 as a white solid. Yield: 17.7 g, 94%. 1H NMR (400 MHz, CDCI11) 8 0.91 (3H, t, ./»7.4 Hz), 1.62 (2H1 apparent dq, J=15,0. 7.4 Hz), 2.56 (2H, t, J=7.8 Hz), 4,66 (2H, S), 7.18 (2H, d, J*8.4 Hz), 7.35 (2H. d, ,/=8.4 Hz). 7.44 (2H. d, ,/=8.4 Hz). 7.51 (2H, d, >8,2 Hz).

References: [1]Patent: US2003/144338,2003,A1 .
[2]Patent: WO2010/32147,2010,A2 .Location in patent: Page/Page column 53.

21
[ 58743-81-0 ]
[ 88038-94-2 ]

Yield	Reaction Conditions	Operation in experiment
		(i) Synthesis of 4-(4-n-propylphenyl)benzoic acid 4-(4-n-propylphenyl)benzoic acid was obtained in the same manner as in the step (i) of the Example 109, except for using 4-n-propyl-4'-bromobiphenyl instead of 1-(trans-4-n-propylcyclohexyl)-4-bromobenzene.

References: [1]Patent: US2003/211421,2003,A1 .

22
[ 88038-94-2 ]
[ 469859-70-9 ]

Yield	Reaction Conditions	Operation in experiment
		(ii) Synthesis of 1-tert-butyl 4-(4-n-propylphenyl)benzoate The reaction was conducted in the same manner as in the step (iii) of the Example 108, except for using <strong>[88038-94-2]4-(4-n-propylphenyl)benzoic acid</strong> synthesised in the step (i) instead of 4-(4-n-propyloxyphenyl)benzoic acid, and the resultant was recrystallized from ethanol to provide 1-tert-butyl 4-(4-n-propylphenyl)benzoate. 1H-NMR(CDCl3) ppm: 0.98(t, 3H, CH3), 1.60(s, 9H, tert-Bu), 1.60-1.80(m, 2H, CH2), 2.65(t, 2H, CH2), 7.28(d, 2H, C6H4), 7.55(d, 2H, C6H4), 7.63(d, 2H, C6H4), 8.04(d, 2H, C6H4).

References: [1]Patent: US2003/211421,2003,A1 .

23
[ 588-93-2 ]
4-(2-chloro-thien-3-yl)-benzoic acid [ No CAS ]
[ 88038-94-2 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 33A 4'-propyl(1,1'-biphenyl)-4-carboxylic acid The desired product was prepared by substituting 1-bromo-4-propylbenzene for 2-bromo-5-chlorothiophene in Example 29A. MS (APCI(-)) m/e 239 (M-H)-.
		Example 33A 4'-propyl(1,1'-biphenyl)-4-carboxylic acid The desired product was prepared by substituting 1-bromo-4-propylbenzene for 2-bromo-5-chlorothiophene in Example 29A. MS (APCI(-)) m/e 239 (M-H)-.

References: [1]Patent: US2002/55631,2002,A1 .
[2]Patent: US2002/86887,2002,A1 .

Yield	Reaction Conditions	Operation in experiment
		There are prepared analogously: 4-(4-ethylphenyl)-benzoic acid, 4-(4-n-propylphenyl)-benzoic acid, 4-(4-n-butylphenyl)-benzoic acid, 4-(4-n-hexylphenyl)-benzoic acid,
		Analogously, the following compounds are produced: ... 4-n-propylbiphenyl-4'-carboxylic acid (4-n-hexyl-2-cyanophenyl) ester 4-n-propylbiphenyl-4'-carboxylic acid 4-n-propylbiphenyl-4'-carboxylic acid

25
[ 942230-88-8 ]
[ 88038-94-2 ]
[ 942230-89-9 ]

Yield	Reaction Conditions	Operation in experiment
75%	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 18.0h;Product distribution / selectivity;	Method G: Carboxylic acid (0.91 mmol), DMF (20 mL), and DIEA (0.64 ml, 3.67 mmol) are combined and stirred at rt. Amine (1.19 mmol) and HATU (451 mg, 1.19 mmol) are added to the stirring mixture. The combined mixture is stirred for 18 h. Ethyl acetate (100 ml) is added. The diluted mixture is washed consecutively with 10% citric acid solution, brine, saturated sodium bicarbonate solution, and again with brine. The ethyl acetate layer is dried over sodium sulfate and concentrated in vacuo. The crude product is used in the next reaction without further purification. In cases where purification was performed, the compounds were purified by column chromatography (SiO2, gradient 30-40% ethyl acetate/hexanes).Step 5: (2S,3S)-Methyl 3-azido-1-(4'-propylbiphenylcarbonyl)pyrrolidine-2-carboxylate was prepared from (2S,3S)-methyl 3-azidopyrrolidine-2-carboxylate and 4-(p-n-propylphenyl)-benzoic acid following Method G (yield=75%). 1H NMR (DMSO-d6): 7.95-7.92 (d, J=8.24 Hz, 2H), 7.83-7.81 (d, J=7.97 Hz, 4H), 7.51-7.48 (d, J=7.97 Hz, 2H), 4.74-4.71 (m, 1H), 4.63-4.62 (d, J=3.3 Hz, 1H), 3.92 (s, 3H), 3.89-3.5 (m, 2H), 2.69-2.68 (t, J=1.65 & 1.92 Hz, 2H), 2.44-2.37 (m, 1H), 2.23-2.18 (m, 1H), 1.85-1.78 (m, 2H), 1.13-1.08 (t, J=3.42 Hz, 3H). HPLC: Rt=6.36 following Method R. ES-MS: calcd. for C22H24N4O3 (392.45); found: 393.1 [M+H].

References: [1]Patent: US2010/22605,2010,A1 .Location in patent: Page/Page column 16; 33; 36.

26
[ 88038-94-2 ]
[ 123843-57-2 ]
[ 1392007-24-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 24.0h;	[Example 1] [0177] In this example, an example of synthesizing 4-(4-«-propylphenyl)benzoic acid 4-cyano-3,5-difluorophenyl (abbreviation: PPEP-3FCNF) represented by the structural formula (103) in Embodiment 1 will be described. [0178] (Synthesis method of 4-(4-«-propylphenyl)benzoic acid 4-cyano-3,5-difluorophenyl (abbreviation: PPEP-3FCNF))[0179] A synthetic scheme of PPEP-3FCNF (abbreviation) represented by structural formula (103) is shown in (B-1) below. [0180][0181] Into a 50-mL recovery flask were put 2.4 g (10 mmol) of <strong>[88038-94-2]4-(4-n-propylphenyl)benzoic acid</strong>, 1.6 g (10 mmol) of 2,6-difluoro-4-hydroxybenzonitrile, 0.18 g (1.5 mmol) of 4-dimethylaminopyridine, and 10 mL of dichloromethane, and stirring was performed. To this mixture, 2.2 g (11 mmol) of l-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochroride (EDC) was added, and stirring was performed in the air at room temperature for 24 hours. After predetermined time passed, water was added to the obtained mixture to extract an aqueous layer of this mixture with dichloromethane. The obtained extracted solution and an organic layer were combined and washed with a saturated aqueous solution of sodium hydrogen carbonate and saturated saline, and then, the mixture was dried with magnesium sulfate. The mixture was gravity filtered, and the obtained filtrate was condensed to give a yellow solid. This solid was purified by silica gel column chromatography (developing solvent: chloroform). The obtained fraction was concentrated to give a yellow solid. This solid was purified by high performance liquid chromatography (HPLC) (developing solvent: chloroform). The obtained fraction was concentrated to give 3.5 g of a white solid, which was a target substance, in a yield of 93 %.[0182] Further, 1.6 g of the obtained white solid was purified by distillation, whereby 1.5 g of a white solid, which was a target substance, was obtained in a yield of 94 %.[0183] This compound was identified by a nuclear magnetic resonance method (NMR) as <strong>[88038-94-2]4-(4-n-propylphenyl)benzoic acid</strong> 4-cyano-3,5-difluorophenyl (PPEP-3FCNF) which was a target substance.[0184] The 1H NMR data of the obtained substance (PPEP-3FCNF) is as follows. 1H NMR (CDC13, 300 MHz): δ (ppm) = 0.96 (t, 3H), 1.62-1.74 (m, 2H), 2.64 (t, 2H), 7.07 (d, 2H), 7.29 (d, 2H), 7.56 (d, 2H), 7.73 (d, 2H), 8.18 (d, 2H). FIGS. 8A to 8C are 1H NMR charts. Note that FIG. 8B is an enlarged chart showing the range of 6.5 ppm to 8.5 ppm in FIG. 8A. Note also that FIG. 8C is an enlarged chart showing the range of 0.0 ppm to 3.0 ppm in FIG. 8A.

References: [1]Patent: WO2012/105380,2012,A1 .Location in patent: Page/Page column 42-43.

27
[ 88038-94-2 ]
(6R,12aS)-6,7-dihydro-6-methyl-dibenzo[e,g][1,4]dioxocin-1,12-[d][4-(4-n-propylphenyl)benzoate] [ No CAS ]

References: [1]Patent: US2012/273725,2012,A1 .

28
[ 88038-94-2 ]
(S)-7,8-dihydro-6H-dibenzo[f,h][1,5]dioxonin-1,13-[d][4-(4-n-propylphenyl)benzoate] [ No CAS ]

References: [1]Patent: US2012/273725,2012,A1 .

29
[ 88038-94-2 ]
4-(4-(4-(4-n-propylphenyl)benzoyloxy)phenyldiazenyl)benzaldehyde [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals,2014,vol. 593,p. 151 - 164.

30
[ 88038-94-2 ]
4-(4-(4-(4-n-propylphenyl)benzoyloxy)phenyldiazenyl)benzaldehyde [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals,2014,vol. 593,p. 151 - 164.

31
[ 88038-94-2 ]
4-(4-(4-(4-n-propylphenyl)benzoyloxy)phenyldiazenyl)benzoic acid [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals,2015,vol. 608,p. 1 - 13.

32
[ 88038-94-2 ]
4-(4-(4-(4-n-propylphenyl)benzoyloxy)phenyldiazenyl)benzoic acid [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals,2015,vol. 608,p. 1 - 13.

33
[ 115914-43-7 ]
[ 88038-94-2 ]
nonane-1,9-diylbis(4,1-phenylene)-bis(4'-propyl-[1,1'-biphenyl]-4-carboxylate) [ No CAS ]

References: [1]Chemistry - A European Journal,2016,vol. 22,p. 9366 - 9374.

34
[ 123-08-0 ]
[ 88038-94-2 ]
C₂₃H₂₀O₃ [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals,2016,vol. 630,p. 19 - 27.

35
[ 88038-94-2 ]
C₂₃H₂₀O₄ [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals,2016,vol. 630,p. 19 - 27.

Historical Records

Technical Information

• Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • Hydrogenolysis of Benzyl Ether • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Vilsmeier-Haack Reaction

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
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

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CAS No.: 88038-94-2

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CAS No.: 88038-94-2

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[ 88038-94-2 ] Synthesis Path-Downstream 1~35

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