1,3-ジクロロイソキノリン

1,3-Dichloroisoquinoline

HCID 298625CAS 7742-73-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Clc1cc2ccccc2c(Cl)n1
InChIKey: BRGZEQXWZWBPJH-UHFFFAOYSA-N
分子式: C9H5Cl2N
平均分子量: 198.05 g/mol
単同位体質量: 196.97990452

名称と識別子

優先名称: 1,3-Dichloroisoquinoline
IUPAC: 1,3-dichloroisoquinoline
現地名: 1,3-ジクロロイソキノリン
英語名: 1,3-Dichloroisoquinoline
分子式: C9H5Cl2N
分子量: 198.05

名称と別名

1,3-dichloroisoquinoline7742-73-6isoquinoline, 1,3-dichloro-DTXSID20305468RefChem:72636DTXCID30256598627-814-4InChI=1/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5MFCD000347501,3-Dichloro-isoquinolineNSC170843SCHEMBL165745

名称をさらに表示

1,3-ジクロロイソキノリン1,3-ジクロロイソキノリン, 97%oroisoquinoL1,3-Dichloroisoquinoline >7742-73-6 1,3-Dichloroisoquinoline1,3-Dichloroisoquinoline ISO 9001：2015 REACH4-(AMINOMETHYL)-4-HYDROXY-1-METHYLPIPERIDINE

1,3-Dichloroisoquinoline,97%orb2940450SCHEMBL296012211,3-Dichloroisoquinoline, 97%TIMTEC-BB SBB003563BRGZEQXWZWBPJH-UHFFFAOYSA-NALBB-021285CL1001

データベース識別子

CAS: 7742-73-6
PubChem CID: 298625
DTXSID: DTXSID20305468
EC Number: 627-814-4
Nikkaji: J81.447D

物性

構造計算による物性

XLogP: 4
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 121 · 121-122 °C (lit.)
沸点: 307 °C · 307°C(lit.)
比重(密度): 1.407 · 1.407±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -1.49 · -1.49±0.50(Predicted)
色: Light yellow to Brown to Dark green
InChI: InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
InChIKey: BRGZEQXWZWBPJH-UHFFFAOYSA-N
SMILES: C1(Cl)C2=C(C=CC=C2)C=C(Cl)N=1
CAS データベース: 7742 · 7742-73-6(CAS DataBase Reference)

化学的性質

化学的特性White to brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye 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1,3-Dichloroisoquinoline may be used in the facile synthesis of 1,3,4-trisubstituted isoquinoline derivatives.

一般的な説明1,3-Dichloroisoquinoline undergoes Pd(PPh3)4 catalyzed regioselective coupling with arylboronic acids to afford to 1-aryl-3-chloroisoquinolines. Reaction of amine with 1,3-dichloroisoquinoline has been studied. Regioselectivity of the Stille coupling reaction of (1-ethoxyvinyl)tri(n-butyl)stannane with 1,3-dichloroisoquinoline has been investigated.