[ CAS No. 60772-67-0 ] {[proInfo.proName]}

Name: 60772-67-0|3-Isopropoxybenzoic acid|97%
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Quality Control of [ 60772-67-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 60772-67-0 ]

CAS No. :	60772-67-0	MDL No. :	MFCD01922170
Formula :	C₁₀H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPVBLLQBUNVSJT-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	586709
Synonyms :

Safety of [ 60772-67-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 60772-67-0 ]

* 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 [ 60772-67-0 ]

[ 60772-67-0 ] Synthesis Path-Downstream 1~39

1
[ 60772-67-0 ]
(3,4-diisopropyl-phenyl)-isopropyl ether [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1935,vol. 57,p. 1549

2
[ 75-29-6 ]
[ 99-06-9 ]
[ 60772-67-0 ]

Reference： [1]Journal of the Chemical Society,1943,p. 430,432

3
[ 60772-67-0 ]
[ 214847-64-0 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 2h;	Step 2: Preparation of tert-butyl 2-cvano-3-(3-isopropoxyphenyl)-3-oxopropanoate; A solution of <strong>[60772-67-0]3-isopropoxybenzoic acid</strong> (10.0 g, 55.5 mmol) in dichloromethane (200 mL) was consecutively treated with 2 drops of DMF and with oxalyl chloride (9.6 mL, 111 mmol). The solution was stirred at room temperature for 2 h and the volatiles were subsequently removed under reduced pressure yielding the corresponding acid chloride. Separately, a solution of tert-butylcyano acetate (13.3 g, 94.3 mmol) in THF (50 mL) was added dropwise to a solution of potassium tert-butylate (8.7 g, 77.7 mmol) in THF (300 mL). The resulting solution was stirred for 30 min. at room temperature and was subsequently cooled to 0 0C. To this solution, the acid chloride described above was added dropwise as solution in THF (60 mL). The resulting mixture was stirred for an additional 2 h at room temperature and the volatiles were subsequently removed under reduced pressure. Thereby, the maximum temperature must not exceed 40 0C. The residue was dissolved in diethylether EPO <DP n="117"/>(250 mL) and the organic solution was extracted with an aqueous potassium hydroxide solution (1%). The aqueous extracts were acidified with hydrochloric acid to pH 1, saturated with sodium chloride and extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over MgSO4 and the volatiles were removed under reduced pressure yielding tert-butyl 2-cyano-3-(3-isopropoxyphenyl)-3-oxopropanoate (10.3 g, 53%). 1H NMR (400 MHz, CDCl3) δ 14.40 (s, IH), 7.53 (d, IH), 7.45 (s, IH), 7.36 (dd, IH), 7.08 (dd, IH), 4.57 (hept., IH), 1.61 (s, 9H), 1.35 (d, 6H). MS (ES") m/z 302.1 (M-H+), HPLC RT (min) 3.11 {method (H) }.

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1990,p. 1713 - 1715
[2]Patent: WO2007/27842,2007,A1 .Location in patent: Page/Page column 115

4
[ 60772-67-0 ]
[ 162459-94-1 ]
[ 1054648-46-2 ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 3715 - 3726

5
[ 56-23-5 ]
[ 187737-37-7 ]
[ 7637-07-2 ]
[ 99-06-9 ]
[ 53631-77-9 ]
[ 60772-67-0 ]
3-isopropoxy-benzoic acid isopropyl ester [ No CAS ]
3-isopropoxy-4-isopropyl-benzoic acid isopropyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1935,vol. 57,p. 1549

7
[ 56-23-5 ]
[ 60772-67-0 ]
[ 7637-07-2 ]
[ 19420-59-8 ]
(3,4-diisopropyl-phenyl)-isopropyl ether [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1935,vol. 57,p. 1549

8
[ 56-23-5 ]
[ 53631-77-9 ]
[ 7637-07-2 ]
[ 19420-59-8 ]
[ 60772-67-0 ]
3-isopropoxy-benzoic acid isopropyl ester [ No CAS ]
[ 99-06-9 ]

Reference： [1]Journal of the American Chemical Society,1935,vol. 57,p. 1549

9
[ 862506-74-9 ]
[ 60772-67-0 ]
(S)-2-(3-isopropoxybenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(4-pentylphenyl)amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform;	To a stirred solution of intermediate 3 (0.242 g, 0.750 mmol) and <strong>[60772-67-0]3-isopropoxybenzoic acid</strong> (0.143 g, 0.747 mmol) in chloroform (4 mL) was added 1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide hydrochloride (0.173 g, 0.902 mmol). The reaction was allowed to proceed overnight and then concentrated and partitioned between ethyl acetate and aqueous 1 N hydrochloric acid. The organic layer was washed with aqueous sodium bicarbonate solution, dried (sodium sulfate) and concentrated to afford crude product. This material was purified by flash chromatography over silica (methylene chloride/methanol) to afford 0.296 g (81 %) of product as a colorless foamy solid. In chloroform-d solvent, the proton NMR spectra of this compound appears as an 8:2 mixture of rotamers: 1H NMR (CDCl3) δ 8.95 (s, 0.8H), 7.99 (br s, 0.2H), 7.56-6.77 (m, 12H), 5.31 (t, J=6.6 Hz, 0.8H), 5.22 (d, J=15.7 Hz, 0.2H), 4.86-4.78 (m, 0.2H), 4.69-4.34 (m, 2.8H), 3.64-3.52 (m, 0.8H), 3.5103.37 (m, 0.2H), 3.20-3.00 (m, 1H), 2.55 (t, J=7.6 Hz, 2H), 1.63-1.50 (m, 2H), 1.39-1.18 (m,

Reference： [1]Patent: US2005/176761,2005,A1 .Location in patent: Page/Page column 13
[2]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2087 - 2091

10
[ 637-87-6 ]
[ 60772-67-0 ]
2-(4-chlorophenyl)-5-isopropoxybenzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	With silver(I) acetate;palladium diacetate; In acetic acid; at 100℃; for 5.5h;	Palladium acetate (11.4 ng 0.05 mmol), AgOAc (217 mg, 1.3 mmol), <strong>[60772-67-0]3-isopropoxybenzoic acid</strong> (180 mg, 1.0 mmol), 4-chloroiodobenzene (715.5 mg, 3.0 mmol) and acetic acid (200 μL) were combined and heated at 100 C. for 5.5 h. After purification light yellow solid was obtained, 200 mg (69%), mp 144-147 C. (isooctane). Rf-0.46 (1/9 ethyl acetate-dichloromethane). 1H NMR (300 MHz, CD2Cl2): δ 1.37 (d, J-6.0 Hz, 6H), 4.64 (sept, J-6.0 Hz, 1H), 7.09 (dd, J-8.0 Hz, 3.0 Hz, 1H), 7.22-7.26 (m, 3H), 7.32-7.36 (m, 2H), 7.46 (d, J-3.0 Hz, 1H), 10.2 (br s, 1H). 13C NMR (75 MHz, acetone-d6) δ 21.3, 69.9, 116.7, 118.3, 127.8, 130.2, 131.9, 132.1, 132.3, 133.0, 140.1, 157.2, 168.2. FT-IR (neat, cm1) υ 1690, 1278. Anal calcd for C16H15ClO3 (290.74 g/mol): C, 66.10; H, 5.20. Found: C, 65.91; H, 5.11. The H NMR and 13C NMR spectra are shown in FIGS. 26A&B, respectively.

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 9879 - 9884
[2]Patent: US2009/12293,2009,A1 .Location in patent: Page/Page column 7; 17

11
[ 60772-67-0 ]
[ 130110-69-9 ]