tert-ブチルイソシアニド

Tert-Butyl isocyanide

HCID 23577CAS 7188-38-7

基本情報

標準SMILES
[C-]#[N+]C(C)(C)C
InChIKey
FAGLEPBREOXSAC-UHFFFAOYSA-N
分子式
C5H9N
平均分子量
83.13 g/mol
単同位体質量
83.07349929

名称と識別子

優先名称
Tert-Butyl isocyanide
IUPAC
2-isocyano-2-methylpropane
現地名
tert-ブチルイソシアニド
英語名
tert-Butyl isocyanide
分子式
C5H9N
分子量
83.13

名称と別名

tert-BUTYL ISOCYANIDE7188-38-72-Isocyano-2-methylpropanetert-Butylisonitrilet-ButylisonitrilePropane, 2-isocyano-2-methyl-t-Butyl isocyanideTBIN2-Methyl-2-isocyanopropane1,1-dimethylethyl isocyanide22S4Z857K3NSC-141687
名称をさらに表示
tert-ブチルイソシアニド1,1-ジメチルエチルイソシアニド2-イソシアノ-2-メチルプロパン2-メチル-2-イソシアノプロパンTERT‐ブチルイソシアニドtert-ブチルイソシアニド, 98%t-ブチルイソシアニド, min. 98%1-イソシアノ-1,1-ジメチルエタン(tert-ブチル)イソシアニドTERT-BUTYL ISONITRILE2-methylpropyl isocyanide(CH3)3CNC2-methylpropyl cyanidet-Butylisocyanide,min.98%
DTXSID60222145tert-Bu-NCRefChem:188204DTXCID60144636230-553-5tert-butylisocyanidet-butylisocyanide2-Isocyano-2-Methyl-Propane

データベース識別子

CAS
7188-38-7
PubChem CID
23577
DTXSID
DTXSID60222145
ChEBI
CHEBI:235305
UNII
22S4Z857K3
EC Number
230-553-5
Nikkaji
J2.267.272J、J42.749G

物性

構造計算による物性

XLogP
0.9
極性表面積
4.4 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
0
重原子数
6

物理化学的性質

融点
148 · 148-150 °C
沸点
91 °C · 91 °C(lit.)
比重(密度)
0.735 g/mL · 0.735 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.376(lit.)
闪点
-2 °C · -2 °C
貯蔵温度
2 · Inert atmosphere,2-8°C

化学的性質

化学的特性clear colorless liquid

安全と法規制

安全データ

wgk
3
rtecs
EQ7102500
ridadr
UN 1993 3/PG 2
hs_code
29299090
risk_code
11-23-2017/11/23
消防法
危-4-1-II

化学と産業

応用分野 · 3 件

説明tert-Butyl isocyanide is a key regent for synthesizing many heterocycles and can undergo many cyclization reactions1. It is a colorless liquid, with a strong smell, bench-stable, and soluble in most organic solvents, including methanol, ethanol, ether, toluene, and dichloromethane. Many combinations of 5-member heterocycles with C, N, S, and O atoms, and even boron-containing cycles can be done via [4+1] cycloaddition. Except for heterocyclization, the reagent can be used as a mild esterification reagent, especially in the chemistry of β-lactam antibiotics, penicillins, and cephalosporins. The Passerini reaction with α-geminal polyhalogenated aldehydes allows easy esterification of such intricate substrates.

使用tert-Butyl isocyanide is used in a tin-free procedure for alkyl radical reactions in the presence of a free-radical initiator. It is a useful intermediate in multicomponent reactions. It is also used in the synthesis of coumarines, 4H-chromenes, isoxazolines and to trap 2-cyclopropylidene-1,3-diones.

一般的な説明Carbon dative bond formation by tert-butyl isocyanide on the germanium (100) surface has been reported. It also forms complexes with metals and inserts into metal-carbon bonds to form iminoacyls.

調製方法 · 1 件

製造方法CAUTION: Use a well-ventilated hood and observe all precautions when using hydrogen cyanide.To a 1-1, stainless steel Hoke pressure cylinder in a well-ventilated hood is added 196 gm (3.5 moles) of isobutene, 95 gm (3.5 moles) of hydrogen cyanide, and 100 gm (0.7 mole) or cuprous bromide. The cylinder is closed, shaken for 15 hr at 70°C, cooled to room temperature, and vented cautiously in the hood, and the viscous residue is poured slowly into aqueous potassium cyanide (260 gm in 100 ml of water) to decompose the cuprous complex, liberating an organic layer. The organic layer is separated, dried, and distilled under reduced pressure to afford 97 g tert-Butyl isocyanide, b.p. 60-63°C (314 mm Hg), ng 1.3749, IR 2143 s, 1472 m, 1368 m, 1230 m, 1208 m, 855 w c m - 1; yield, 33% based on starting isobutylene; 16% based on CuBr.

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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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