7-Hydroxycoumarin-3-carboxylic acid
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7-Hydroxycoumarin-3-carboxylic acid
structure -
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CAS No:
779-27-1
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Formula:
C10H6O5
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Chemical Name:
7-Hydroxycoumarin-3-carboxylic acid
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Synonyms:
2H-1-Benzopyran-3-carboxylic acid,7-hydroxy-2-oxo-;7-Hydroxy-2-oxo-2H-1-benzopyran-3-carboxylic acid;3-Carboxy-7-hydroxycoumarin;Umbelliferone-3-carboxylic acid;7-Hydroxycoumarin-3-carboxylic acid;3-Carboxyumbelliferone;NSC 115545;7-Hydroxycoumarin carboxylic acid;7-Hydroxycoumarinyl-3-carboxylic acid;7-Hydroxy-2-oxobenzopyran-3-carboxylic acid
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CAS No:
Characteristics
83.8
1.8
1.6±0.1 g/cm3
210-211 °C
474.8ºC at 760 mmHg
198.5±22.2 °C
1.684
DMF: soluble
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
7-Hydroxycoumarin-3-carboxylic acid Use and Manufacturing
At a temperature of 90 ° C, compound 3 (2.00 g, 8.55 mmol) was weighed in water (20 ml), concentrated hydrochloric acid (6 ml) was added and refluxed for 8 h.The reaction solution was cooled to room temperature, filtered and washed with water to give Compound 4 (1.32 g, 6.41 mmol) as a pale red solid in 75percent yieldGeneral procedure: 2-Hydroxybenzaldehyde (acetophenone, or benzaldehydes) (1.0 mmol) and Meldrum’s acid (1.01 mmol) were suspended in the aqueous medium (juice or waste water) (2 mL). The resulting mixture was subjected to ultrasound irradiation at room temperature for 5 min (15 min). The precipitate so formed was filtrated under vacuum. Structural assignments (NMR) was made by comparison of the recorded analytical data with those of commercially available sample or those already reported for the same compounds.General procedure: A mixture of Meldrum’s acid (0.5 mmol) and salicylaldehydes (0.55 mmol) was placed in a 10-mL Schlenk tube, then EtGeneral procedure: In a round-bottomed flask the selected salicylaldehyde (1 mmol) and Meldrum's acid (1.2 mmol) in water (2 mL) were heated at reflux under stirring for 10 h; then, the reaction mixture was cooled and filtered on Büchner funnel. The products were purified by recrystallization from methanol.A suspension of 2, 4-dihydroxybenzaldehyde (1.30 g, 9.5 mmol) in 21 mL of water was added Meldrum's acid (1.55 g, 10.8 mmol) and ammonium acetate (150 mg, 1.9 mmol). The suspension was stirred at room temperature for about 1 h. The precipitate formed was filtered and washed with cold water (2 x 10 mL) and vacuum drying (1.5 g, yellow-orange solid, 77percent). m.p. 260-264 °C; General procedure: A mixture of nitrone (10 mmol) and Meldrum’sacid (10 mmol) was refluxed in ethanol (15 mL) for a given time (see Table I). The progress of reaction was monitored via thin layer chromatography. After reaction completion, the reaction mass was cooledand excess solvent was removed under vacuum. Obtained crude product was washed with cold water (5 mL × 3). The solid product was filtered and dried. For further purification, products were recrystallized from EtOH. The products were characterized by comparison of their melting points and spectral (IR, 1H NMR) data with those of authentic samples (authentic samples were obtained via direct Knoevenagel reaction of aldehydes with Meldrum’s acid). The representative characterization data of products was identical with those described in the literature and as shown below.
Suitable as pH-indicator.
Computed Properties
Molecular Weight:206.15
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:206.02152329
Monoisotopic Mass:206.02152329
Topological Polar Surface Area:83.8
Heavy Atom Count:15
Complexity:333
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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7-Hydroxycoumarin-3-carboxylic acid
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