化工社化工社 化学情報印刷レポート · 研究参考用
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
KI202(2) · KI202(1) · Fluoresceine 94 · C.I.Solvent Yellow 94:C.I.45350:1 · 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one · 3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one
識別子と物理属性
| CAS No. | 518-45-6 |
|---|---|
| 分子式 | C20H12O5 |
| 平均分子量 | 332.3 g/mol |
| 単同位体質量 | 332.06847348 g/mol |
| SMILES | O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 |
| InChIKey | YKGGGCXBWXHKIZ-UHFFFAOYSA-N |
| PubChem CID | 3383 |
| ChEMBL | CHEMBL177756 |
| ChEBI | CHEBI:172923 |
| EC No. | 108-123-2 |
| DTXSID | DTXSID601031482 |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 極性表面積 | 83.8 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 2 |
| 重原子数 | 25 |
| 形式電荷 | 0 |
| 複雑度 | 686 |
| SpringerMaterials Properties | Angular frequency |
| 沸点 | 662.571±55.00 °C(Press: 760.00 Torr)(predicted) |
| 密度 | 1.535±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa（酸解離定数） | 4.402±0.10(predicted) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
製法・合成法
製造方法
Resorcinol and Phthalic anhydride alone or in the presence of sulfuric acid Zinc chloride or condensation, namely for fluorescein, again into free acid.