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| CAS No.: | 1846-76-0 |
|---|---|
| Name: | ETHYL COUMARIN-3-CARBOXYLATE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C12H10O4 |
| Molecular Weight: | 218.209 |
| Synonyms: | 2-Oxo-2H-1-benzopyran-3-carboxylicacid ethyl ester;3-Carbethoxycoumarin;3-Ethoxycarbonylcoumarin;Ethyl 2-oxo-2H-1-benzopyran-3-carboxylate;Ethyl 2H-1-benzopyran-2-oxo-3-carboxylate;Ethyl2H-2-oxo-1-benzopyran-3-carboxylate;Ethyl 3-coumarincarboxylate;NSC 620; |
| EINECS: | 208-518-0 |
| Density: | 1.289 g/cm3 |
| Melting Point: | 92-94 °C(lit.) |
| Boiling Point: | 378 °C at 760 mmHg |
| Flash Point: | 195.6 °C |
| Appearance: | slightly yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 24/25 |
| PSA: | 56.51000 |
| LogP: | 1.96970 |
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Specification
The 2H-1-Benzopyran-3-carboxylicacid, 2-oxo-, ethyl ester, with the CAS registry number 1846-76-0, is also known as 3-Carbethoxycoumarin. It belongs to the product categories of Aromatic Esters; Coumarin; Building Blocks; Coumarins; Heterocyclic Building Blocks. Its EINECS registry number is 208-518-0. This chemical's molecular formula is C12H10O4 and molecular weight is 218.2054. Its IUPAC name is called ethyl 2-oxochromene-3-carboxylate. This chemical's classification code is Drug / Therapeutic Agent. It is slightly yellow crystalline powder.
Physical properties of 2H-1-Benzopyran-3-carboxylicacid, 2-oxo-, ethyl ester: (1)ACD/LogP: 1.91; (2)ACD/LogD (pH 5.5): 1.91; (3)ACD/LogD (pH 7.4): 1.91; (4)ACD/BCF (pH 5.5): 16.65; (5)ACD/BCF (pH 7.4): 16.65; (6)ACD/KOC (pH 5.5): 260.61; (7)ACD/KOC (pH 7.4): 260.61; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 55.34 cm3; (12)Molar Volume: 169.2 cm3; (13)Surface Tension: 48.9 dyne/cm; (14)Density: 1.289 g/cm3; (15)Flash Point: 195.6 °C; (16)Enthalpy of Vaporization: 62.58 kJ/mol; (17)Boiling Point: 378 °C at 760 mmHg; (18)Vapour Pressure: 6.48E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-hydroxy-benzaldehyde and malonic acid diethyl ester. This reaction will need reagent piperidine and solvent methanol. The reaction time is 2 hours with reaction temperature of 90 - 100 °C. The yield is about 76%.
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Uses of 2H-1-Benzopyran-3-carboxylicacid, 2-oxo-, ethyl ester: it can be used to produce 2-oxo-2H-chromene-3-carboxylic acid. This reaction will need reagent NaOH-solution.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. In addition, you must avoid contacting it with skin and eyes.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC2=CC=CC=C2OC1=O
(2)InChI: InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
(3)InChIKey: XKHPEMKBJGUYCM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 42mg/kg (42mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09107, | |
| mouse | LD50 | subcutaneous | 130mg/kg (130mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 75, Pg. 1486, 1955. |