化工社化工社 化学情報印刷レポート · 研究参考用
1-フェニル-2-(メチルアミノ)エタノール
α-[(メチルアミノ)メチル]ベンゼンメタノール · 1-フェニル-2-(メチルアミノ)エタノール · 2-(メチルアミノ)-1-フェニルエタノール · α-(メチルアミノメチル)ベンゼンメタノール · Α-(メチルアミノメチル)ベンジルアルコール · 2-(メチルアミノ)-1-フェニルエタン-1-オール · HALOSTACHINE · 2-(methylamino)-1-phenylethan-1-ol
識別子と物理属性
| CAS No. | 6589-55-5 |
|---|---|
| 分子式 | C9H13NO |
| 平均分子量 | 151.21 g/mol |
| 単同位体質量 | 151.09971404 g/mol |
| SMILES | CNCC(O)c1ccccc1 |
| InChIKey | ZCTYHONEGJTYQV-UHFFFAOYSA-N |
| PubChem CID | 913 |
| ChEBI | CHEBI:16913 |
| EC No. | 229-525-5 |
| DTXSID | DTXSID90988242 |
| 現地名 | 1-フェニル-2-(メチルアミノ)エタノール |
化学・物理的性質
| XLogP | -0.3 |
|---|---|
| 極性表面積 | 32.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 99 |
| 融点 | 74 - 76 °C74-76 °C (lit.) |
| Physical Description | Solid |
| 沸点 | 132-133 °C(Press: 15 Torr) |
| 密度 | 1.02 g/cm3(Temp: 0 °C) |
| 貯蔵条件 | 2-8°C |
| 溶解度 | Chloroform (Slightly), Methanol (Slightly) |
| 外観・状態 | 微細結晶針 |
| pKa（酸解離定数） | 14.03±0.20(Predicted) |
| 色 | 白い |
| Merck | 14,4601 |
| BRN | 1072841 |
| 安定性 | 安定。酸、酸塩化物、酸無水物、酸化剤とは混和しません。 |
| InChI | InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 |
| InChIKey | ZCTYHONEGJTYQV-UHFFFAOYSA-N |
| SMILES | C(C1C=CC=CC=1)(O)CNC |
化学的特性
white crystals
安全性と法規制
| GHS 分類 | WarningH302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (90.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (90.9%)Skin Irrit. 2 (11.4%)Eye Irrit. 2A (11.4%)STOT SE 3 (11.4%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | DO9625000 |
| 税関コード | 29221985 |
| 危険文句（R） | 20/22 |
| 危険表示 | Xn |
| 安全措置（S） | 36 |
| 危険等級 | Acute Tox. 4 InhalationAcute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
α-(Methylaminomethyl)benzyl alcohol was used in the synthesis of 1,4-disubstituted-2,3,4,5-tetrahydro-1H-3-benzazepines. It was also used as internal standard during determination of pseudoephedrine and phenylpropanolamine urine concentrations by HPLC.
一般的な説明
α-(Methylaminomethyl)benzyl alcohol is a potential substrate for studies involving phenylethanolamine-N-methyltransferase.