3-フランカルボン酸
3-フランカルボン酸 · フラン-3-カルボン酸 · 3-フル酸 · 3フラン酸 · 3-フラン酸 · 3-フロ酸 · 3-フロ酸, 99% · 3-焦性粘液酸
識別子と物理属性
| CAS No. | 488-93-7 |
|---|---|
| 分子式 | C5H4O3 |
| 平均分子量 | 112.08 g/mol |
| 単同位体質量 | 112.01604399 g/mol |
| SMILES | O=C(O)c1ccoc1 |
| InChIKey | IHCCAYCGZOLTEU-UHFFFAOYSA-N |
| PubChem CID | 10268 |
| ChEBI | CHEBI:30846 |
| EC No. | 207-689-9 |
| DTXSID | DTXSID50197611 |
| 現地名 | 3-フランカルボン酸 |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 50.4 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 99.8 |
| SpringerMaterials Properties | Chemical shift |
| LogP（分配係数） | 1.03 |
| 溶解度 | 64 mg/mLDMSO（微量）、メタノール（微量）不溶性 |
| 融点 | 120 - 122 °C120-122 °C (lit.) |
| Physical Description | Solid |
| 沸点 | 229.64°C |
| 密度 | 1.3220 |
| 屈折率 | 1.4710 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 3.9(at 25℃) |
| 色 | オフホワイトからベージュ |
| BRN | 108638 |
| InChI | 1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) |
| InChIKey | IHCCAYCGZOLTEU-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccoc1 |
| LogP（分配係数） | 1.030 |
| CAS データベース | 488-93-7(CAS DataBase Reference) |
| NISTの化学物質情報 | 3-Furancarboxylic acid(488-93-7) |
化学的特性
white to light yellow crystal powde
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)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | 3-Furancarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29321900 |
| 危険文句（R） | 36/37/38-34 |
| 危険表示 | Xi,C |
| 安全措置（S） | 26-36/37-45-36/37/39-36 |
| 危険等級 | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
3-Furoic acid, also known as 3-carboxyfuran or 3-furoate, belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 3-Furoic acid is an organic acid regularly occurring in urine of healthy individuals. It is used in synthesis of furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction. It exhibits hypolipidemic activity in rodents. It lowers serum cholesterol and serum triglyceride levels in mice and rats.
使用
3-Furoic acid can be used as a reactant to synthesize:Furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction.(±)-Hyperolactone A by reacting with 2-methylbutanal.Furo[2,3-b]pyridin-4-one-5-carboxylate ester derivatives as potential non-nucleoside inhibitors of human herpesvirus polymerases.
製法・合成法
純化方法
Crystallise the acid from water or aqueous EtOH, and sublime it in a vacuum. [Beilstein 18 I 439, 18 III/IV 4052, 18/6 V 196.]