化工社化工社 化学情報印刷レポート · 研究参考用
3-メトキシサリチル酸
3-メトキシサリチル酸 · 3-メトキシ-2-ヒドロキシ安息香酸 · 2-ヒドロキシ-3-メトキシ安息香酸 · 2バニリン酸 · o-バニリン酸 · グアヤコール-3-カルボン酸 · 2-HYDROXY-3-METHOXYBENZOIC ACID · O-VANILLIC ACID
識別子と物理属性
| CAS No. | 877-22-5 |
|---|---|
| 分子式 | C8H8O4 |
| 平均分子量 | 168.15 g/mol |
| 単同位体質量 | 168.04225873 g/mol |
| SMILES | COc1cccc(C(=O)O)c1O |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| PubChem CID | 70140 |
| ChEMBL | CHEMBL450441 |
| ChEBI | CHEBI:68496 |
| EC No. | 212-888-9 |
| DTXSID | DTXSID20236566 |
| 現地名 | 3-メトキシサリチル酸 |
化学・物理的性質
| XLogP | 1.9 |
|---|---|
| 極性表面積 | 66.8 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 2 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 168 |
| Physical Description | Solid |
| 融点 | 147-150 °C(lit.) |
| 沸点 | 217.07°C (rough estimate) |
| 密度 | 1.1816 (rough estimate) |
| 屈折率 | 1.4611 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | DMSO（微量）、メタノール（微量） |
| pKa（酸解離定数） | 2.85±0.10(Predicted) |
| 外観・状態 | 個体 |
| 色 | オフホワイトからベージュ |
| BRN | 2209642 |
| InChI | 1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| SMILES | COc1cccc(C(O)=O)c1O |
| LogP（分配係数） | 1.940 |
| CAS データベース | 877-22-5(CAS DataBase Reference) |
化学的特性
beige powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.WarningH315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 2-hydroxy-3-methoxy- |
| Hazard Classes and Categories | Skin Irrit. 2 (95.7%)Eye Irrit. 2 (95.7%)STOT SE 3 (93.6%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | BZ4840000 |
| 税関コード | 29189900 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-37/39-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
o-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).