2-メトキシベンジルアルコール
2-メトキシベンジルアルコール · o-アニシルアルコール · 2-メトキシベンゼンメタノール · o-メトキシベンジルアルコール · (2-メトキシフェニル)メタノール · サリゲニン2-メチルエーテル · 2‐メトキシベンジルアルコール · (2-Methoxyphenyl)methanol
識別子と物理属性
| CAS No. | 1331-81-3 |
|---|---|
| 分子式 | C8H10O2 |
| 平均分子量 | 138.16 g/mol |
| 単同位体質量 | 138.06807956 g/mol |
| SMILES | COc1ccccc1CO |
| InChIKey | WYLYBQSHRJMURN-UHFFFAOYSA-N |
| PubChem CID | 69154 |
| EC No. | 210-296-5 |
| DTXSID | DTXSID4060606 |
| 現地名 | 2-メトキシベンジルアルコール |
化学・物理的性質
| XLogP | 1.1 |
|---|---|
| 極性表面積 | 29.5 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 93.3 |
| 物質分類 | Other Classes -> Other Aromatic Compounds |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| 香料 | Fragrance Ingredient (Anisyl alcohol (o-,m-,p-)) -> IFRA transparency List |
| LogP（分配係数） | 1.13 |
| 蒸気圧 | 0.00429 [mmHg]0.572Pa at 25℃ |
| Physical Description | Clear orange to light orange-brown liquid[Acros Organics MSDS] |
| 融点 | 85-86 °C |
| 沸点 | 248-250 °C(lit.) |
| 密度 | 1.039 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.547(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 14.43±0.10(Predicted) |
| 色 | 無色透明～淡橙褐色 |
| 臭い | アニスの香り |
| 溶解度 | 混和しないか、水に混ざりにくい。エタノールに可溶。 |
| BRN | 2043673 |
| InChI | 1S/C8H10O2/c1-10-8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3 |
| InChIKey | WYLYBQSHRJMURN-UHFFFAOYSA-N |
| SMILES | COc1ccccc1CO |
| LogP（分配係数） | 1.13 |
| CAS データベース | 612-16-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Methoxybenzyl alcohol(612-16-8) |
| EPAの化学物質情報 | Benzenemethanol, 2-methoxy- (612-16-8) |
化学的特性
Colorless to light yellow liquid.
安全性と法規制
| GHS 分類 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 127 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: Benzenemethanol, 2-methoxy-Status: Cease Manufacture Update: 21-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21644Benzenemethanol, 2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritantHarmful by ingestion[Acros Organics MSDS] See 2,5-Dimethoxybenzyl alcohol. See Benzyl alcohol. See 1,3-Dimethoxybenzene and Anisole. |
| Hazard Classes and Categories | Acute Tox. 4 (98.3%)Acute Tox. 4 (100%) |
| F | 9-23 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29094990 |
| 危険文句（R） | 36/37/38-22 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 23-24/25-37/39-26-36 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料。
使用
It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals.
製法・合成法
製造方法
Synthesis of 2-Methoxybenzyl Alcohol: Under an inert nitrogen (N₂) atmosphere, after dehydration and deoxygenation, 2-methoxybenzoic acid (76.2 mg, 0.5 mmol) was added to the reaction flask, followed by the addition of liquid borane (290 μL, 2 mmol). The reaction was carried out at room temperature for 12 hours. After completion, the mixture was removed from the glovebox, and trimethoxybenzene (84.23 mg, 0.5 mmol) was added as an internal standard. The mixture was dissolved in CDCl₃, stirred for 10 minutes, and then sampled for nuclear magnetic resonance (NMR) analysis. The yield was calculated to be 99%.