1-メチル-1-イソシアノエタン

Isopropyl isocyanide

HCID 150783

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 598-45-8
標準SMILES: [C-]#[N+]C(C)C
InChIKey: MJZUMMKYWBNKIP-UHFFFAOYSA-N
分子式: C4H7N
平均分子量: 69.11 g/mol
単同位体質量: 69.05784922

名称と識別子

優先名称: Isopropyl isocyanide
IUPAC: 2-isocyanopropane
現地名: 1-メチル-1-イソシアノエタン
英語名: I-PROPYLISOCYANIDE
分子式: C4H7N
分子量: 69.11

名称と別名

Isopropyl isocyanide598-45-8DTXSID30208532RefChem:792177DTXCID80131023633-124-42-isocyanopropanePropane, 2-isocyano-I-PROPYLISOCYANIDEMFCD00015503isopropylisocyanideisopropylisonitrile

名称をさらに表示

イソシアン化イソプロピル1-メチル-1-イソシアノエタン2-イソシアノプロパンイソプロピルイソシアニドイソプロピルカルビラミン1-Propylisocyanide2-IsonitrilopropaneIsopropyl-isonitrileisopropylcarbylaminei-Propylisocyanide,99%Isopropyl isocyanide 97%

isopropyl isonitrileisopropylisoni-trile2-Isocyano-propaneiso-propyl isonitrileSCHEMBL295079CHEMBL4061178MJZUMMKYWBNKIP-UHFFFAOYSA-NAKOS015912693

データベース識別子

CAS: 598-45-8
PubChem CID: 150783
DTXSID: DTXSID30208532
ChEMBL: CHEMBL4061178
EC Number: 633-124-4
Nikkaji: J6.791A

物性

構造計算による物性

XLogP: 0.7
極性表面積: 4.4 Å²
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: 5
形式電荷: 0
複雑度: 55.3

物理化学的性質

沸点: 75 °C · 75 °C(lit.)
比重(密度): 0.733 g/mL · 0.733 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.371(lit.)
闪点: 69 °F · 69 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
比重: 0.7596 · 0.7596
色: 無色
安定性: 冷蔵保存
InChI: 1S/C4H7N/c1-4(2)5-3/h4H,1-2H3
InChIKey: MJZUMMKYWBNKIP-UHFFFAOYSA-N
SMILES: CC(C)[N+]#[C-]

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesFlam. Liq. 2 (100%)

安全データ

wgk: 3
ridadr: UN 1992 3/PG 2
risk_code: 11-23/24/25
hazard_code: F,T
safety_code: 16-23-26-33-36/37/39-45
hazard_class: 3, 6.1
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用Isopropyl isocyanide may be used in the preparation of:Ugi ligand A2C11I1, which is employed in the solid-phase Ugi synthesis.Pentafluorophenyl (PFP) functional monomers, via Passerini reaction.Dinuclear copper complex [Cu2(μ-PiPr2bipy)2{μ-CNCH(CH3)2}](PF6)2 [PiPr2bipy = 6-(diisopropylphosphanyl)-2,2′-bipyridine].(3E)-(Imino)thiaisoindoline 1,1-dioxide derivative.N,N′-diisopropylcarbodiimide (DIC) analog via reaction with propan-2-amine.1-t-butyl-2-isopropyldiaziridinone via reaction with 2-methyl-2-nitrosopropaneisopropyl isocyanate via reaction with ozone1-phthalimidoazetidines via [1+3]cycloaddition reaction with 1-pththalimidoaziridines

一般的な説明Isopropyl isocyanide is an alkyl isocyanide.

調製方法 · 1 件

製造方法To a flask containing 100 ml (0.85 mole) of distilled quinoline is added with stirring 41 gm (0.214 mole) of /7-toluenesulfonyl chloride (see Note), and the solution is warmed to 75°C. Then 18.4 gm (0.212 mole) of isopropylformamide is added and the pressure of the system is reduced to 70 mm Hg. The isopropylisonitrile as it forms distills into a liquid nitrogencooled receiver. (Dry ice is not as effective but may be used.) The product is redistilled to afford 4.2 gm (30%), b.p. 88-89°C (735 mm Hg).