1-Isoquinolinecarbonitrile (HCID 306057)

名称と識別子

優先名称: 1-Isoquinolinecarbonitrile
IUPAC: isoquinoline-1-carbonitrile
現地名: イソキノリン-1-カルボニトリル
英語名: 1-Isoquinolinecarbonitrile
分子式: C10H6N2
分子量: 154.17

名称と別名

1-IsoquinolinecarbonitrileRefChem:433383627-280-2isoquinoline-1-carbonitrile1198-30-71-CyanoisoquinolineIsoquinaldonitrileMFCD00134166isoquinolinecarbonitrileY94LJ44YSDUNII-Y94LJ44YSDNSC 203335

名称をさらに表示

イソキノリン-1-カルボニトリル1-イソキノリンカルボニトリルイソキナルドニトリル1-シアノイソキノリン１イソキノリンカルボニトリルイソキノリン-1-カルボニトリル, 99%1-IsoquinoLTIMTEC-BB SBB002487ISOQUINOLIN-4-YLAMINE1-Cyanoisoquinoline98%1-Cyanoisoquinoline 98%soquinoline-1-carbonitrile

NSC-203335isoquinaldinic nitrile1-cyano-isoquinolineNSC203335Maybridge1_0021141-isoquinoline carbonitrileBIDD:GT0021SCHEMBL251028

データベース識別子

CAS: 1198-30-7
PubChem CID: 306057
DTXSID: DTXSID20308378
UNII: Y94LJ44YSD
EC Number: 627-280-2
Nikkaji: J100.139F

物性

構造計算による物性

XLogP: 2.3
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

物理化学的性質

融点: 90 · 90-92 °C (lit.)
沸点: 348.9 · 348.9±15.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): -0.48 · -0.48±0.30(Predicted)
水溶解度: 水に不溶。
BRN: 119104 · 119104
InChI: InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
InChIKey: HJHXYSBRTVFEDD-UHFFFAOYSA-N
SMILES: C1(C#N)C2=C(C=CC=C2)C=CN=1
CAS データベース: 1198 · 1198-30-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (91.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 5 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 (91.3%)；Skin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；Acute Tox. 4 (91.3%)；STOT SE 3 (95.7%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 2933499090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
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1-Isoquinolinecarbonitrile may be used as starting reagent in the syntheses of imidazo[5,1-a]isoquinolines.

一般的な説明Effect of magnetic field on the photosubstitution reaction of 1-isoquinolinecarbonitrile in ethanol has been reported. Conjugated polynitrile, plasma-polymerized 1-isoquinolinecarbonitrile (PPIQCN) has been prepared by plasma polymerization.

調製方法 · 1 件

製造方法Phosphoryl chloride (0.54 g, 3.5 mmol) in chloroform (5 mL) was added dropwise to a solution of the requisite carbaldoxime (0.2 g, 1.2 mmol) in chloroform (10 mL) under ice-cooling. The mixture was heated under reflux for 4 h, treated with iced water, and the resulting precipitate was filtered off. The filtrate was basified with 28% ammonia and then extracted with chloroform to give 1-cyanoisoquinoline 1440; yield 0.17 g (95%).