3-シクロプロピル-3-オキソプロピオニトリル

3-Cyclopropyl-3-oxopropanenitrile

HCID 9812763CAS 118431-88-2

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CCC(=O)C1CC1
InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N
分子式: C6H7NO
平均分子量: 109.13 g/mol
単同位体質量: 109.05276384

名称と識別子

優先名称: 3-Cyclopropyl-3-oxopropanenitrile
IUPAC: 3-cyclopropyl-3-oxopropanenitrile
現地名: 3-シクロプロピル-3-オキソプロピオニトリル
英語名: 3-Cyclopropyl-3-oxopropanenitrile
分子式: C6H7NO
分子量: 109.13

名称と別名

3-cyclopropyl-3-oxopropanenitrile118431-88-2DTXSID90431006RefChem:278852DTXCID70381838815-512-73-CYCLOPROPYL-3-OXO-PROPIONITRILEMFCD041143923-cyclopropyl-3-oxo-propanenitrile3-cyclopropyl-3-oxopropionitrilebeta-oxo-Cyclopropylpropanenitrile3-(Cyclopropyl)-3-oxopropanenitrile

名称をさらに表示

3-シクロプロピル-3-オキソプロピオニトリルβ-oxo-Cyclopropylpropanenitrileb-Oxo-cyclopropanepropanenitrileCyclopropanepropanenitrile, β-oxo-3-Cyclopropyl-3-oxopropanenitrile - [C12507]

AKOS007930918PB26127CS-11069EN300-346483-cycloprAM806869FT-0764946SCHEMBL752095

データベース識別子

CAS: 118431-88-2
PubChem CID: 9812763
DTXSID: DTXSID90431006
EC Number: 815-512-7
Nikkaji: J1.941.925H

物性

構造計算による物性

XLogP: 0.3
極性表面積: 40.9 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 149

物理化学的性質

沸点: 124 · 124-128 °C(Press: 21 Torr)
比重(密度): 1.156 · 1.156±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 9.9 · 9.90±0.20(Predicted)
InChI: InChI=1S/C6H7NO/c7-4-3-6(8)5-1-2-5/h5H,1-3H2
InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N
SMILES: C1(C(CC#N)=O)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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. 4 (100%)

安全データ

hs_code: 2926907090

化学と産業

応用分野 · 1 件

使用3-cyclopropyl-3-oxopropanenitrile is used in the synthesis of novel 5-amino pyrazole derivatives against carcinogenesis present in breast cancer cell lines. Also aids in the structure based design and s ynthesis of N-pyrazole and N’thiazole urea inhibitors of MAP kinase p38α.