2-キノリンカルボニトリル

Quinoline-2-carbonitrile

HCID 74031CAS 1436-43-7

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc2ccccc2n1
InChIKey: WDXARTMCIRVMAE-UHFFFAOYSA-N
分子式: C10H6N2
平均分子量: 154.17 g/mol
単同位体質量: 154.05309819

名称と識別子

優先名称: Quinoline-2-carbonitrile
IUPAC: quinoline-2-carbonitrile
現地名: 2-キノリンカルボニトリル
英語名: Quinoline-2-carbonitrile
分子式: C10H6N2
分子量: 154.17

名称と別名

Quinoline-2-carbonitrile1436-43-72-QuinolinecarbonitrileEINECS 215-865-1DTXSID00162475RefChem:872027DTXCID7084966215-865-1Quinaldonitrile2-CYANOQUINOLINEMFCD00134341Quinolinecarbonitrile

名称をさらに表示

2-シアノキノリン2-キノリンカルボニトリルキノリン-2-カルボニトリルキナルドニトリル２キノリンカルボニトリルキノリン-2-カルボニトリル, 97%quinolin-2-carbonitrileQuinoline-2-CarbinitrileQuinoline-2-carbonitrile 97%2-Quinolinecarbonitrile ,97%QUINOLINE-2-CARBONITRILE ISO 9001：2015 REACH

2-cyano-quinolineSCHEMBL752262-Quinolinecarbonitrile, 97%PS-3663SY050270CS-0007614EU-0020129Q0099

データベース識別子

CAS: 1436-43-7、64850-00-6
PubChem CID: 74031
DTXSID: DTXSID00162475
EC Number: 215-865-1
Nikkaji: J45.083I

物性

構造計算による物性

XLogP: 1.6
極性表面積: 36.7 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: 0
重原子数: 12
形式電荷: 0
複雑度: 203

実験および物理化学的性質

LogP1.6

物理化学的性質

融点: 93 · 93-95 °C (lit.)
沸点: 160 °C · 160°C 23mm
比重(密度): 1.21 · 1.21
屈折率: 1.482 · 1.4820 (estimate)
闪点: 160 °C/23mm · 160°C/23mm
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -0.56 · -0.56±0.40(Predicted)
色: White to Orange to Green
水溶解度: 水に不溶。
BRN: 115213 · 115213
InChI: 1S/C10H6N2/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H
InChIKey: WDXARTMCIRVMAE-UHFFFAOYSA-N
SMILES: N#Cc1ccc2ccccc2n1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 5 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. 4 (100%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 2933499090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Quinoline-2-carbonitrile is used to produce quinoline-2-carboxylic acid amide. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

一般的な説明Mechanism of the photoinduced substitution reaction of 2-quinolinecarbonitrile in alcohols or ethers has been reported. Photoinitiated dimerization of 2-quinolinecarbonitrile in HCl-acidified 2-propanol/water has been investigated at 77K and 331K. Benzophenone-sensitization of 2-quinolinecarbonitrile has been reported to yield triazapentaphene.