炭酸フェニルtert-ブチル
炭酸(1,1-ジメチルエチル)フェニル · 炭酸tert-ブチルフェニル · 炭酸1,1-ジメチルエチル(フェニル) · 炭酸O-tert-ブチルO-フェニル · 炭酸O-フェニルO-tert-ブチル · (tert-ブトキシカルボニルオキシ)ベンゼン · 炭酸フェニルtert-ブチル · 炭酸 tert-ブチルフェニル
識別子と物理属性
| CAS No. | 6627-89-0 |
|---|---|
| 分子式 | C11H14O3 |
| 平均分子量 | 194.23 g/mol |
| 単同位体質量 | 194.09429431 g/mol |
| SMILES | CC(C)(C)OC(=O)Oc1ccccc1 |
| InChIKey | UXWVQHXKKOGTSY-UHFFFAOYSA-N |
| PubChem CID | 81113 |
| EC No. | 229-601-8 |
| DTXSID | DTXSID90216471 |
| 現地名 | 炭酸フェニルtert-ブチル |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 35.5 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 4 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 187 |
| LogP（分配係数） | 3.02 |
| 沸点 | 83 °C/0.6 mmHg (lit.) |
| 密度 | 1.05 g/mL at 20 °C (lit.) |
| 屈折率 | n20/D 1.480 |
| 引火点 | 214 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 溶解度 | クロロホルム（わずかに）水にわずかに溶ける。 |
| 外観・状態 | 液体または低融点固体 |
| 色 | 無色 |
| BRN | 2361602 |
| InChI | 1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3 |
| InChIKey | UXWVQHXKKOGTSY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OC(=O)Oc1ccccc1 |
| NISTの化学物質情報 | Carbonic acid 1,1-dimethylethyl ester(6627-89-0) |
化学的特性
Clear light yellow liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| F | 21 |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29209090 |
| 消防法 | 危-4-3-III |
| 安全措置（S） | 23-24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
tert-Butyl phenyl carbonate is used in determination of octanol-water partition coefficients by microemulsion electrokinetic chromatography. It is also used in the synthesis of 2-nitroindoles and as a reagent for mono-Boc protection of α,ω-diamines.
製法・合成法
純化方法
If IR is free from OH, then purify it by redistillation; otherwise dissolve it in Et2O, wash it with 5% HCl, then H2O, dry it (MgSO4), evaporate and distil it through a Claisen head under vacuum. Care should be taken as distillation of large quantities can lead to decomposition with liberation of CO2 and isobutylene; use the necessary precautions. [Carpino J Am Chem Soc 79 98 1957, Beilstein 6 IV 629.]