2-(Ethoxymethylene)propanedinitrile (HCID 67152)

概要

structure given in first source

名称と識別子

優先名称: 2-(Ethoxymethylene)propanedinitrile
IUPAC: 2-(ethoxymethylidene)propanedinitrile
現地名: 2-(エトキシメチレン)マロノニトリル
英語名: Ethoxymethylenemalononitrile
分子式: C6H6N2O
分子量: 122.12

名称と別名

Ethoxymethylenemalononitrile123-06-8(Ethoxymethylene)malononitrilePropanedinitrile, (ethoxymethylene)-2-Cyano-3-ethoxyacrylonitrile(Ethoxymethylene)propanedinitrileMalononitrile, (ethoxymethylene)-2-(ethoxymethylene)propanedinitrile91PS2PWB1QNSC-27792DTXSID3059551ethoxymethylene-MN

名称をさらに表示

2-(エトキシメチレン)プロパンジニトリル2-(エトキシメチレン)マロノニトリル(エトキシメチレン)マロノニトリルエトキシメチレンマロノニトリルエトキシメチレンマロンニトリルエトキシメチレンマロノニトリル, 98%(ｴﾄｷｼﾒﾁﾚﾝ)ﾌﾟﾛﾊﾟﾝｼﾞﾆﾄﾘﾙononitriLusafkf-10NSC 27792USAF KF-10usafa-9230

RefChem:592835DTXCID2033786204-597-0ETHOXYMETHYLENEMALONITRILE2-(Ethoxymethylene)malononitrile2-(ethoxymethylidene)propanedinitrileEthoxymethylene malononitrileUSAF A-9230

データベース識別子

CAS: 123-06-8
PubChem CID: 67152
DTXSID: DTXSID3059551
UNII: 91PS2PWB1Q
EC Number: 204-597-0
Nikkaji: J1.508C

物性

構造計算による物性

XLogP: 0.5
極性表面積: 56.8 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: 2
重原子数: 9
形式電荷: 0
複雑度: 182

物理化学的性質

融点: 64 · 64-66 °C(lit.)
沸点: 160 °C12 · 160 °C12 mm Hg(lit.)
比重(密度): 1.2236 · 1.2236 (rough estimate)
屈折率: 1.4738 · 1.4738 (estimate)
闪点: 155 °C · 155 °C
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMF、DMSO、エタノール、メタノール
外見: 液体
色: 無色透明～黄色
水溶解度: 不溶性
BRN: 1634241 · 1634241
InChI: 1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3
InChIKey: OEICGMPRFOJHKO-UHFFFAOYSA-N
SMILES: CCO\C=C(\C#N)C#N
CAS データベース: 123 · 123-06-8(CAS DataBase Reference)
NISTの化学物質情報: Propanedinitrile, (ethoxymethylene)-(123-06-8)
EPAの化学物質情報: Propanedinitrile, (ethoxymethylene)- (123-06-8)

化学的性質

化学的特性Off White to Pale Yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (23.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 9 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. 3 (23.2%)

安全データ

F: 21
wgk: 3
tsca: TSCA listed
rtecs: OO3850000
ridadr: 3439
毒性: mouse,LD50,intraperitoneal,50mg/kg (50mg/kg),National Technical Information Service. Vol. AD277-689,
hs_code: 29269090
risk_code: 22-42/43-23/24/25-43-20/21/22-R42/43-R23/24/25-R22
化審法: (9)-247
hazard_code: Xn,T,Xi
safety_code: 22-36/37-45-36/37/39-26-36-24/25-S45-S36/37/39-S26-S22
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 OralResp. Sens. 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPropanedinitrile, 2-(ethoxymethylene)-: ACTIVE

応用分野

使用Chemical intermediate.

調製方法 · 1 件

製造方法Triethyl orthoformate (67.3 mg, 0.454 mol) and malononitrile (20.0 mg,0.302 mol) were andded to acetic anhydride (77.2 gm, 0.75 moles) and the mixture was refluxed for 4-5 h at 110-140°C. The reaction was monitored by GC. After the reaction is complete, it is cooled to room temperature. Concentrated the mixture at 70°C at reduced pressure to yield crude solid product and the pure product (Ethoxymethylenemalononitrile) was obtained through purified either by vacuum distillation.