ジエトキシアセトニトリル

Acetonitrile, 2,2-diethoxy-

HCID 80223CAS 6136-93-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(C#N)OCC
InChIKey: UDELMRIGXNCYLU-UHFFFAOYSA-N
分子式: C6H11NO2
平均分子量: 129.16 g/mol
単同位体質量: 129.07897859

名称と識別子

優先名称: Acetonitrile, 2,2-diethoxy-
IUPAC: 2,2-diethoxyacetonitrile
現地名: ジエトキシアセトニトリル
英語名: Diethoxyacetonitrile
分子式: C6H11NO2
分子量: 129.16

名称と別名

Diethoxyacetonitrile6136-93-2Acetonitrile, 2,2-diethoxy-EINECS 228-111-1RefChem:552406228-111-12,2-diethoxyacetonitrileAcetonitrile, diethoxy-MFCD000439822,2-diethoxyethanenitrilecyanodiethoxymethane1,1-Diethoxyacetonitrile

名称をさらに表示

ジエトキシアセトニトリル2,2-ジエトキシアセトニトリルdiethoxy-acetonitril2,2-Diethoxyacetonitrile,98%DIETHOXYACETONITRILE ISO 9001：2015 REACHChina biggest manufacturer DIETHOXYACETONITRILE 6136-93-2

Diethoxyacetonitrile, 97%SCHEMBL442012DTXSID0064121SBB056427AKOS015843383AB01964CS-W013452AS-18953

データベース識別子

CAS: 6136-93-2
PubChem CID: 80223
DTXSID: DTXSID0064121
EC Number: 228-111-1
Nikkaji: J227.318G

物性

構造計算による物性

XLogP: 0.6
極性表面積: 42.3 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: 9
形式電荷: 0
複雑度: 98.9

物理化学的性質

融点: -19 · -19--18 °C (lit.)
沸点: 167.7 °C/773 · 167.7 °C/773 mmHg (lit.)
比重(密度): 0.929 g/mL · 0.929 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4(lit.)
闪点: 121 °F · 121 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: liquid
InChI: InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3
InChIKey: UDELMRIGXNCYLU-UHFFFAOYSA-N
SMILES: C(#N)C(OCC)OCC
EPAの化学物質情報: Acetonitrile, diethoxy- (6136-93-2)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 2926907090
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn
safety_code: 16-26-27-36/37/39
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationAcetonitrile, 2,2-diethoxy-: INACTIVE

応用分野 · 2 件

使用Diethoxyacetonitrile may be used in the preparation of methyl 5-diethoxymethylimidazole-4-carboxylate, via anionic cycloaddition reaction with methyl isocyanoacetate.

一般的な説明Diethoxyacetonitrile is a 2,2-dialkoxyalkanenitrile derivative. Reaction of hydrocyanic acid with various ortho esters of aliphatic and aromatic acids in the presence of acidic catalyst has been reported to afford diethoxyacetonitrile. Houben-Hoesch reaction of diethoxyacetonitrile with 1,2,4-trimethoxybenzene affords tris(2,4,5-trimethoxyphenyl)methane.