Coumarin-3-Carboxylic Acid 香豆素-3-羧酸
CAS 531-81-7 MFCD00006852
化学结构图
SMILES: O=C(O)c1cc2ccccc2oc1=O
化学属性
| Mol. Formula | C10H6O4 |
|---|---|
| Mol. Weight | 190.15 |
| Melting Point | 189-192°C |
| TSCA | No |
| Solubility | 13 G/L (37 ºC) |
| Boiling Point | 248.82 °C at 760 mmHg |
别名和识别编码
| Chemical Name | Coumarin-3-Carboxylic Acid |
|---|---|
| CAS Number | 531-81-7 |
| Alfabeta Name | OXOCHROMENECARBOXYLICACID H223----- |
| MDL Number | MFCD00006852 |
| Synonym | Coumarin-3-carboxylic Acid {LY} Coumarin-3-carboxylic Acid {} {LY} Coumarin-3-carboxylic Acid {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Coumarin-3-carboxylic Acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { |
| PubChem Substance ID | 354333204 |
| EC Number | 208-518-0 |
| Beilstein Registry Number | 154276 |
| Merck Number | 2563 |
| Chemical Name Translation | 香豆素-3-羧酸 |
| Wiswesser Line Notation | T66 BOVJ DVQ |
| LabNetwork Molecule ID | LN00131307 |
| Reaxys-RN | 154276 |
| Canonical SMILES | O=C(O1)C(C(O)=O)=CC2=C1C=CC=C2 |
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分类
- {uni_hamburg} no charge; oxygen heterocycle; carbocycle; aromatic; large ring; fused rings; 6ring; 10ring; carboxylic acid; ester; lactone; 1fragment
- {SNA} Building Blocks, Chemical Synthesis, Coumarins, Heterocyclic Building Blocks
- {SNA} Bioactive Small Molecules, Building Blocks, CI-CY, Cell Biology, Chemical Synthesis, Coumarins, Heterocyclic Building Blocks
- {SNA} Bioactive Small Molecules, Building Blocks, CI-CY, Chemical Synthesis, Coumarins, Heterocyclic Building Blocks, 细胞生物学
相关文献及参考
- Short: III/35E Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Oxygen-17 Author: Duddeck, H.; Toth, G.; Simon, A. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35E Year: 2002 Keyword: Alipathic and Aromatic hydrocarbons; Coupling constant j; Nuclear Magnetic Resonance; chemical shifts δ ISBN: 3-540-42501-2 ISBN: 978-3-540-42501-4 Internet Resource: DOI:10.1007/b92953 RefComment: VII, 230 pages. With CD-ROM., Hardcover Abstract: This volume provides a comprehensive and evaluated compilation of nuclear magnetic resonance data. Chemical shifts and coupling constants of boron-11 and phosphorus-31 (subvol. A), fluorine-19 and nitrogen-15 (subvol. B), hydrogen-1 (subvol. C), carbon-13 (subvol. D), and oxygen-17 (subvol. E) compounds are tabulated together with the gross- and structure formulas and the most readily available solvents. Due to the large amount of the data merely chemical shifts are presented in the printed versions, and all the data, chemical shifts and coupling constants are provided on CD-ROM's.
- Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15
安全信息
GHS Symbol
- H301 Toxic if swallowed 吞食有毒
- P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
- P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
- P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
- P301+P310
- P301+P310+P330
- P302+P352+P332+P313+P362+P364
- P305+P351+P338+P337+P313
- P405 Store locked up. 上锁保管。
- P501 Dispose of contents/container to..… 处理内容物/容器.....
- S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
- S36 Wear suitable protective clothing 穿戴适当的防护服；
- S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
- S28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) 皮肤接触后，立即用大量…（由生产厂家指定）冲洗；
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
其他信息
- Alfa Aesar:香豆素-3-羧酸,98% Coumarin-3-carboxylic acid, 98%(531-81-7)
- Sigma Aldrich:531-81-7(sigmaaldrich)
- F:8
- 图谱信息:香豆素-3-羧酸(531-81-7)Raman光谱 香豆素-3-羧酸(531-81-7)核磁图( 1 HNMR) 香豆素-3-羧酸(531-81-7)红外图谱(IR2) 香豆素-3-羧酸(531-81-7)红外图谱(IR1)
- 下游产品:6-甲基香豆素
- Acros Organics:Coumarin-3-carboxylic acid, 99.5%(531-81-7)
- 香豆素-3-羧酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/06/21 346765000 香豆素-3-羧酸 Coumarin-3-carboxylic acid 98% 500 GR 6934元 2010/06/21 346761000 香豆素-3-羧酸 Coumarin-3-carboxylic acid 98% 100 GR 1756元 2010/06/21 346760250 香豆素-3-羧酸 Coumarin-3-carboxylic acid 98% 25 GR 545元
- MOL 文件:531-81-7.mol
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