Introduction:Basic information about CAS 531-81-7|Coumarin-3-carboxylic acid, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Coumarin-3-carboxylic acid |
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| CAS Number | 531-81-7 | Molecular Weight | 190.15200 |
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| Density | 1.493g/cm3 | Boiling Point | 388.6ºC at 760mmHg |
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| Molecular Formula | C10H6O4 | Melting Point | 189-192 °C(lit.) |
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| MSDS | / | Flash Point | 162.7ºC |
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Names
| Name | Coumarin-3-carboxylic acid |
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| Synonym | More Synonyms |
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Coumarin-3-carboxylic acid BiologicalActivity
| Description | Coumarin-3-carboxylic acid (2- Oxochromene-3-carboxylic acid) is an important initial compound for the synthesis of coumarins which are well known natural products for their diverse biological activities. Lanthanide complexes of Coumarin-3-carboxylic acid exhibit antiproliferative activity towards K-562 cell line[1][2]. |
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| Related Catalog | Research Areas >>CancerSignaling Pathways >>Others >>Others |
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| References | [1]. Aimin Song, et al. A convenient synthesis of coumarin-3-carboxylic acids via Knoevenagel condensation of Meldrum's acid with ortho-hydroxyaryl aldehydes or ketones. Tetrahedron Letters. 2003 Feb;44(9): 1755-1758. [2]. Kostova I, et al. New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin-3-Carboxylic Acid as Antiproliferative Agents. Met Based Drugs. 2007;2007:15925. |
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Chemical & Physical Properties
| Density | 1.493g/cm3 |
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| Boiling Point | 388.6ºC at 760mmHg |
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| Melting Point | 189-192 °C(lit.) |
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| Molecular Formula | C10H6O4 |
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| Molecular Weight | 190.15200 |
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| Flash Point | 162.7ºC |
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| Exact Mass | 190.02700 |
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| PSA | 67.51000 |
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| LogP | 1.49120 |
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| InChIKey | ACMLKANOGIVEPB-UHFFFAOYSA-N |
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| SMILES | O=C(O)c1cc2ccccc2oc1=O |
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| Water Solubility | 13 g/L (37 ºC) |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- DJ2490000
- CHEMICAL NAME :
- 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-
- CAS REGISTRY NUMBER :
- 531-81-7
- BEILSTEIN REFERENCE NO. :
- 0154276
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C10-H6-O4
- MOLECULAR WEIGHT :
- 190.16
- WISWESSER LINE NOTATION :
- T66 BOVJ DVQ
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 200 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 90,260,1947
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 180 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02594
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Safety Information
| Hazard Codes | T:Toxic; |
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| Risk Phrases | R25 |
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| Safety Phrases | S36/37/39-S45-S28A |
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| RIDADR | UN 2811 6.1/PG 3 |
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| WGK Germany | 3 |
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| RTECS | DJ2490000 |
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| Packaging Group | II |
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| Hazard Class | 6.1 |
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| HS Code | 2932209090 |
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Customs
| HS Code | 2932209090 |
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| Summary | 2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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Synonyms
| EINECS 208-518-0 |
| 2-oxochromene-3-carboxylic acid |
| Coumarin-3-Carboxylic Acid |
| MFCD00006852 |