CAS 6627-89-0 Carbonic acid, 1,1-dimethylethyl phenyl ester (HCID 81113)

概要

structure in first source

名称と識別子

優先名称: Carbonic acid, 1,1-dimethylethyl phenyl ester
IUPAC: tert-butyl phenyl carbonate
現地名: 炭酸フェニルtert-ブチル
英語名: tert-Butyl phenyl carbonate
分子式: C11H14O3
分子量: 194.23

名称と別名

tert-Butyl phenyl carbonate6627-89-0Carbonic acid, 1,1-dimethylethyl phenyl esterDP3JXG8MSNNSC-60248DTXSID90216471RefChem:188220DTXCID90138962229-601-8t-Butyl phenyl carbonatetert-ButylphenylcarbonateMFCD00008804

名称をさらに表示

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tert-ブチルフェニルカルボナートtert-ブトキシカルボニルオキシベンゼンBUTTPARK 52\11-34tart-Butylphenyl carbonate(2-tert-butylphenyl) carbonate(tert-Butoxycarbonyloxy)benzenetert-Butyl phenyl carbonate 98%tert-Butyl Phenyl Carbonate >

EINECS 229-601-8UXWVQHXKKOGTSY-UHFFFAOYSA-tert-Butyl phenyl carbonate, 98%CS-W010657AC-6298SY012265B3590ert-Butyl phenyl carbonate

データベース識別子

CAS: 6627-89-0
PubChem CID: 81113
DTXSID: DTXSID90216471
UNII: DP3JXG8MSN
EC Number: 229-601-8
Nikkaji: J149.825H

物性

構造計算による物性

XLogP: 3.1
極性表面積: 35.5 Å²
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

実験および物理化学的性質

LogP3.02

物理化学的性質

沸点: 83 °C/0.6 · 83 °C/0.6 mmHg (lit.)
比重(密度): 1.05 g/mL · 1.05 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.480
闪点: 214 °F · 214 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（わずかに）
外見: 液体または低融点固体
色: 無色
水溶解度: 水にわずかに溶ける。
BRN: 2361602 · 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: 1 · Carbonic acid 1,1-dimethylethyl ester(6627-89-0)

化学的性質

化学的特性Clear light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

F: 21
wgk: 3
hs_code: 29209090
消防法: 危-4-3-III
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

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.

調製方法 · 1 件

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.]