2,4-ジメトキシ安息香酸
2,4-ジメトキシ安息香酸 · 2,4-ジメトキシ安息香酸, 98% · 2,4-Dimethoxybenzoic · 4-DiMethoxybenzoic acid · 2,4-dimethoxy-benzoicaci · NSC 6316 · 2,4-Dimethoxybe · RARECHEM AL BO 0028
識別子と物理属性
| CAS No. | 91-52-1 |
|---|---|
| 分子式 | C9H10O4 |
| 平均分子量 | 182.17 g/mol |
| 単同位体質量 | 182.0579088 g/mol |
| SMILES | COc1ccc(C(=O)O)c(OC)c1 |
| InChIKey | GPVDHNVGGIAOQT-UHFFFAOYSA-N |
| PubChem CID | 7052 |
| ChEMBL | CHEMBL463921 |
| EC No. | 202-074-1 |
| DTXSID | DTXSID1059026 |
| 現地名 | 2,4-ジメトキシ安息香酸 |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 55.8 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 3 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 180 |
| SpringerMaterials Properties | Boiling point |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 融点 | 107-109 °C (lit.) |
| 沸点 | 275.56°C (rough estimate) |
| 密度 | 1.2481 (rough estimate) |
| 屈折率 | 1.4500 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 粉 |
| pKa（酸解離定数） | 4.36±0.10(Predicted) |
| 色 | ホワイトからオフホワイト |
| 溶解度 | わずかに溶ける |
| BRN | 2210860 |
| InChI | 1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | GPVDHNVGGIAOQT-UHFFFAOYSA-N |
| SMILES | COc1ccc(C(O)=O)c(OC)c1 |
| LogP（分配係数） | 1.588 (est) |
| CAS データベース | 91-52-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, 2,4-dimethoxy-(91-52-1) |
| EPAの化学物質情報 | Benzoic acid, 2,4-dimethoxy- (91-52-1) |
化学的特性
white to off-white powder
安全性と法規制
| GHS 分類 | WarningH315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzoic acid, 2,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29189090 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-37/39-36 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
Yttrium and heavy lanthanide complexes is synthesised with 2, 4-dimethoxybenzoic acid and thermal and spectral features is studied. In the case of the electron-rich aromatic system 2,4-dimethoxybenzoic acid reduction of the intermediate HOBt ester is slow, and good.
製法・合成法
純化方法
Crystallise the acid from water and dry it in a vacuum desiccator over H2SO4.. The S-benzylisothiuronium salt has m 158-159o (from CHCl3). [Beilstein 10 H 379, 10 I 177, 10 II 252, 10 III 1371, 10 IV 1422.] Aromatic acid impurities (to <0.05%) can be removed via the (±)--methylbenzylamine salt as described for 2,4-dichlorobenzoic acid [Ley & Yates Organic Process Research & Development 12 120 2008.]