2,6-ビス(ヒドロキシメチル)-p-クレゾール
2,6-ビス(ヒドロキシメチル)-p-クレゾール · 2-ヒドロキシ-5-メチルベンゼン-1,3-ジメタノール · 2,6-ジメチロール-p-クレゾール · 2-ヒドロキシ-5-メチルベンゼン-1,3-ビスメタノール · 2-ヒドロキシ-5-メチル-1,3-ベンゼンジメタノール · 2,6-ビス(ヒドロキシメチル)-4-メチルフェノール · 4-メチル-2,6-ビス(ヒドロキシメチル)フェノール · 2,6‐ビス(ヒドロキシメチル)‐P‐クレゾール
識別子と物理属性
| CAS No. | 91-04-3 |
|---|---|
| 分子式 | C9H12O3 |
| 平均分子量 | 168.19 g/mol |
| 単同位体質量 | 168.07864424 g/mol |
| SMILES | Cc1cc(CO)c(O)c(CO)c1 |
| InChIKey | KUMMBDBTERQYCG-UHFFFAOYSA-N |
| PubChem CID | 7039 |
| EC No. | 202-036-4 |
| DTXSID | DTXSID2059017 |
| 現地名 | 2,6-ビス(ヒドロキシメチル)-p-クレゾール |
化学・物理的性質
| XLogP | 0.7 |
|---|---|
| 極性表面積 | 60.7 |
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 124 |
| SpringerMaterials Properties | Chemical shift |
| 融点 | 128-130 °C(lit.) |
| 沸点 | 237.12°C (rough estimate) |
| 密度 | 1.0812 (rough estimate) |
| 蒸気密度 | 5.8 (vs air) |
| 屈折率 | 1.4371 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | very faint turbidity in THF |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 10.20±0.23(Predicted) |
| 色 | White to Yellow to Orange |
| BRN | 1240237 |
| InChI | InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3 |
| InChIKey | KUMMBDBTERQYCG-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC(C)=CC(CO)=C1O |
| CAS データベース | 91-04-3(CAS DataBase Reference) |
| NISTの化学物質情報 | A1,a3-mesityllenediol, 2-hydroxy-(91-04-3) |
| EPAの化学物質情報 | 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3) |
化学的特性
brown crystalline powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.WarningH315 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- |
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | CZ6440000 |
| 税関コード | 29072990 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-37/39 |
| 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
2,6-Bis(hydroxymethyl)-p-cresol was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.
製法・合成法
製造方法
The synthesis method for 2,6-Bis(hydroxymethyl)-p-cresol is as follows:Aqueous formaldehyde (21.5 g, 37%) is added to a solution of p-cresol (10.8 g, 0.1 mol) and NaOH (5.0 g) in HO (20 mL).The mixture is stirred at room temperature for 24 hours.The mixture is filtered and washed with saturated aqueous NaCl (100 mL).The resulting salt is dissolved in water (400 mL) and neutralized with acetic acid.Pale pink crystals are obtained and filtered.The crystals are washed with H2O and dissolved in hot ethyl acetate (40 mL).The solution is dried over Na2SO4 and filtered while still hot.The solution is concentrated to 27 mL and recrystallized overnight.The product crystals are filtered and washed with cold ethyl acetate.The crystals are air dried.