CAS 21539-47-9 3-(Ethylamino)propionitrile (HCID 248961)

基本情報

CAS: 21539-47-9
標準SMILES: CCNCCC#N
InChIKey: RUVUQOOKKGVDNN-UHFFFAOYSA-N
分子式: C5H10N2
平均分子量: 98.15 g/mol
単同位体質量: 98.08439833

名称と識別子

優先名称: 3-(Ethylamino)propionitrile
IUPAC: 3-(ethylamino)propanenitrile
現地名: 3-(エチルアミノ)プロパンニトリル
英語名: 3-(Ethylamino)propionitrile
分子式: C5H10N2
分子量: 98.15

名称と別名

21539-47-93-(Ethylamino)propionitrileRefChem:495179626-039-93-(Ethylamino)propanenitrileN-(2-Cyanoethyl)-N-ethylaminePropanenitrile, 3-(ethylamino)-N-Ethyl-beta-alaninenitrilePropionitrile, 3-(ethylamino)-MFCD00087227NSC-66681N-Ethyl-2-cyanoethylamine

名称をさらに表示

3-(エチルアミノ)プロパンニトリルN-エチル-Β-アラニンニトリルTIMTEC-BB SBB006528β-ethylaminopropionitrile2-cyanoethyl(ethyl)ammoniumN-Ethyl-beta-alaninenitrile,98%

3-(ethylamino)-propionitrile3-(Ethylamino);propanenitrile68N54X8FLF3-(Ethylamino)propanenitrile; 3-(Ethylamino)propionitrile; N-Ethyl-2-cyanoethylamine; NSC 66681NSC66681Amifostine Impurity 243-EthylaminopropionitrileN-Ethyl-B-alaninenitrile

データベース識別子

CAS: 21539-47-9
PubChem CID: 248961
DTXSID: DTXSID50290111
UNII: 68N54X8FLF
EC Number: 626-039-9
Nikkaji: J144.442E

物性

構造計算による物性

XLogP: -0.1
極性表面積: 35.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 69

物理化学的性質

沸点: 190 °C · 190 °C (lit.)
比重(密度): 0.883 g/mL · 0.883 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.433(lit.)
闪点: 172 °F · 172 °F
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: soluble in Dichloromethane, Diethyl Ether
外見: Liquid
色: Clear
InChI: 1S/C5H10N2/c1-2-7-5-3-4-6/h7H,2-3,5H2,1H3
InChIKey: RUVUQOOKKGVDNN-UHFFFAOYSA-N
SMILES: CCNCCC#N

化学的性質

化学的特性3-(Ethylamino)propionitrile is CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1B (100%)；Acute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 3267 8/PG 3
hs_code: 29269095
risk_code: 20/21/22-34
hazard_code: C,Xi,Xn
safety_code: 26-27-36/37/39-45-36/37
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用3-(Ethylamino)propionitrile is a reactant used in the preparation of heteroaryl-substituted bis-trifluoromethyl carbinols and trifluoroacetophenone derivatives malonyl-CoA decarboxylase (MCD) inhibi tors.

一般的な説明3-(Ethylamino)propionitrile (β-ethylaminopropionitrile) is an aminonitrile. It has been reported to be synthesized by reacting ethylamine with equimolar acrylonitrile.