3-Oxocyclobutanecarboxylic acid
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3-Oxocyclobutanecarboxylic acid
structure -
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CAS No:
23761-23-1
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Formula:
C5H6O3
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Chemical Name:
3-Oxocyclobutanecarboxylic acid
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Synonyms:
3-OXO-CYCLOBUTANECARBOXYLIC ACID;(3-oxocyclobutyl)carboxylic acid;IFLAB-BB F2124-0041;CYCLOBUTANECARBOXYLIC ACID, 3-OXO-;3-Oxocyclobutanecarboxylic;3-Oxycyclobutanecarboxylic acid;3-Oxo-cyclobutanecarboxylic acid ,95%;3-Oxocyclobutanecarboxyli...
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CAS No:
3-Oxocyclobutanecarboxylic acid Basic Attributes
114.1
114.031693
639-432-5
DTXSID20406767
2918300090
Characteristics
54.4
-0.8
Off-white Solid
1.4±0.1 g/cm3
69-70℃
296°C
147°C
1.531
Slightly soluble in water.
Room temperature.
0.000345mmHg at 25°C
Safety Information
22
26-37-60
Xn
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, P501
H302
|Danger|H302 (92.86%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Oxocyclobutanecarboxylic acid Use and Manufacturing
Product from Step A (4. 8G, 17 mmol) was stirred with 20percent HC1 (20 ML) at reflux for 60 h before being cooled to room temperature. Ether was added and the solution was vigorously stirred for 24 hours. The ether layer was removed and the aqueous layer was extracted with ether (3x). The combined organic layers were dried over anhydrous MGS04 and concentrated in vacuo to yield Intermediate 1 (1.84g, 96.8percent). The crude product was used on next step. NMR (400 MHz, CDC13) 8 3.52-3. 26 (m, 5H).Diisopropyl 3, 3-dimethoxycyclobutane-1, 1-dicarboxylate (31 g, 0.11 mol) was heated with 78 mL of 20percent HCl at reflux for 60 h. (2.5 g) of 3, 3-dimethoxycyclobutane-1, 1-dicarboxylic acid diisopropyl ester was added to a solution of 2.5 equivalents of KOH (3.0 g) in (15 mL) and stirred at room temperature for 4 hours Rear, 20 mL of concentrated hydrochloric acid was slowly added (the concentration of hydrochloric acid in the reaction solution was about 25percent), heated to reflux, reacted for 24 hours, and the reaction was completed.Cooled to room temperature and extracted with ethyl acetate three times. The organic phase was dried over anhydrous sodium sulfate and the organic solvent was distilled off under reduced pressure. The crude product was recrystallized to obtain 0.79 g of white crystals in 80percent yield.Compound 29.3 (150 g, 0.52 mol) was added to a solutionof 10 M HCI (400 ml), andthe reaction mixture was heated to reflux for 60 hr.The reactionmixture was cooledto rt, extracted with Et20 (10 x 1 L) and the combinedorganic layers were dried, filteredand concentrated under reduced pressureto give compound 29.4 (65 g) as a yellow oil, which was5 carriedthrough to the next step withoutfurther purification..3, 3-Dimethoxy-cyclobutane-1, 1-dicarboxylic acid diethyl ester (4.72 g, 18.15 mmol) was stirred with 20percent hydrochloric acid (50 ml) at reflux for 50 h. After cooling, the solution was continuously extracted with ether for 20 h. The ether was removed at reduced pressure and the residue was treated with hexanes and cooled. Filtration and wash with hexanes afforded 3-oxo-cyclobutanecarboxylic acid (1.4 g, 70percent) as a brown solid.
3-oxocyclobutanyl carboxylic acid is a colorless liquid, which can be used in scientific research reagent products, as well as pharmaceutical intermediates and organic synthesis intermediates.
Computed Properties
Molecular Weight:114.10
XLogP3:-0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:114.031694049
Monoisotopic Mass:114.031694049
Topological Polar Surface Area:54.4
Heavy Atom Count:8
Complexity:131
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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