基本情報
- 標準SMILES
Clc1ccc2ncccc2c1- InChIKey
GKJSZXGYFJBYRQ-UHFFFAOYSA-N- 分子式
- C9H6ClN
- 平均分子量
- 163.6 g/mol
- 単同位体質量
- 163.01887687
名称と識別子
- 優先名称
- 6-Chloroquinoline
- IUPAC
- 6-chloroquinoline
- 現地名
- 6-クロロキノリン
- 英語名
- 6-CHLOROQUINOLINE
- 分子式
- C9H6ClN
- 分子量
- 163.6
名称と別名
名称をさらに表示
データベース識別子
- CAS
612-57-7- PubChem CID
- 69163
- DTXSID
DTXSID3060611- UNII
- K4A4BAU5SE
- EC Number
- 210-314-1
- Nikkaji
- J95.375J
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 12.9 Ų
- 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
- 11
- 形式電荷
- 0
- 複雑度
- 138
実験および物理化学的性質
物理化学的性質
- 融点
- 41 · 41-43 °C (lit.)
- 沸点
- 126 · 126-127 °C/10 mmHg (lit.)
- 比重(密度)
- 1.2108 · 1.2108 (rough estimate)
- 屈折率
- 1.611 · 1.6110 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 外見
- powder to lump
- 酸解離定数(Pka)
- 4.18 · 4.18±0.10(Predicted)
- 色
- White to Light yellow to Light orange
- 水溶解度
- 水に不溶。
- BRN
- 112963 · 112963
- InChI
- 1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
- InChIKey
- GKJSZXGYFJBYRQ-UHFFFAOYSA-N
- SMILES
- Clc1ccc2ncccc2c1
- CAS データベース
- 612 · 612-57-7(CAS DataBase Reference)
- NISTの化学物質情報
- 6 · Quinoline, 6-chloro-,(612-57-7)
- EPAの化学物質情報
- 6 · Quinoline, 6-chloro- (612-57-7)
化学的性質
化学的特性beige to brown crystals
安全と法規制
GHS分類
GHS Classification
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29334900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
用途と製造
応用分野
用途有機合成原料。
使用6-chloroquinoline is a useful research chemical.
使用6-Chloroquinoline may be used in the synthesis of 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine. It may be used as catalyst for high yield preparation of ethoxycarbonyl isothiocyanate.
一般的な説明The standard molar enthalpy of formation of 6-chloroquinoline has been derived from the standard molar enthalpy of combustion and was evaluated in terms of molecular structure. Its arylation reaction with diamine derivatives of adamantanes in the presence of palladium catalyst has been reported to afford N,N′-diaryl derivatives.
調製方法
製造方法All the reactions were carried out in a 50 mL stainless steel autoclave . A mixture of glycerol (1 g, 1 equiv.), aniline (0.58 g, 0.5 equiv.), water (2.5 mL) and W-KIT-6 (100 mg) was charged in to the autoclave simultaneously and finally heated to 200 °C with stirring for 3 h. On completion of the reaction (monitored by TLC), the autoclave was cooled to room temperature and the catalyst was removed by filtration. Ethyl acetate (10 mL) and water (5 mL) were added to the reaction mixture and stirred well for few minutes. The organic layer was dried over anhydrous Na2SO4 and the crude was purified by column chromatography using 60-120 mesh silica with ethylacetate/hexane as eluent to afford 6-chloroquinoline in good yield.
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