4,7-Dichloroquinoline (HCID 6866)

名称と識別子

優先名称: 4,7-Dichloroquinoline
IUPAC: 4,7-dichloroquinoline
現地名: 4,7-ジクロロキノリン
英語名: 4,7-Dichloroquinoline
分子式: C9H5Cl2N
分子量: 198.05

名称と別名

4,7-Dichloroquinoline86-98-6QUINOLINE, 4,7-DICHLORO-DTXSID0052590NSC-593Z61O2HEQ2JDTXCID7031163RefChem:96722201-714-7Amodiaquine Impurity 1MFCD000067744,7-Dichloro-quinoline

名称をさらに表示

4,7-ジクロロキノリン4，7ジクロロキノリンCOPPER SEBACATESulfate Impurity4,7-dichloro-quinolinChloroquine Related CoMpound Atl14734, 7-dichloroquine7-DichloroquinolineChloroquine USP RC AAmodiaquine Impurity

TL 1473BRN 01253594,7-Dichloroquinoline, 97%NSC5931138471-54-15-20-07-00316 (Beilstein Handbook Reference)Tox21_303863AM81211

データベース識別子

CAS: 86-98-6
PubChem CID: 6866
DTXSID: DTXSID0052590
ChEMBL: CHEMBL319828
UNII: Z61O2HEQ2J
EC Number: 201-714-7
Nikkaji: J3.898I

物性

構造計算による物性

XLogP: 3.6
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

実験および物理化学的性質

Vapor Pressure0.00077 [mmHg]

Physical DescriptionCrystals; [Alfa Aesar MSDS]

物理化学的性質

融点: 81 · 81-83 °C (lit.)
沸点: 298.4 °F · 298.4 °F (148°C)
比重(密度): 1.4178 · 1.4178 (rough estimate)
蒸気圧: 0.103 Pa · 0.103Pa at 25℃
屈折率: 1.63 · 1.6300 (estimate)
闪点: 164 °C · 164 °C
貯蔵温度: 2 · 2-30°C
溶解性: 50 mg/mL、透明、無色～黄緑色 · クロロホルム：可溶50mg/mL、透明、無色～黄緑色
酸解離定数(Pka): 1.99 · 1.99±0.27(Predicted)
外見: 粉
色: 白色～薄茶色
PH: 3.86 · 3.86 (24.9°C)
由来生物: synthetic
水溶解度: 不溶性
BRN: 125359 · 125359
Henry's Law Constant: 2.6 · 2.6×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
InChIKey: HXEWMTXDBOQQKO-UHFFFAOYSA-N
SMILES: Clc1ccc2c(Cl)ccnc2c1
LogP: 3.193 at · 3.193 at 25℃
CAS データベース: 86 · 86-98-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · Quinoline, 4,7-dichloro-(86-98-6)
EPAの化学物質情報: 4 · 4,7-Dichloroquinoline (86-98-6)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (91.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (20.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (14.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 12 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

Regulatory Information · 2 件

Chemical: Quinoline, 4,7-dichloro-

Status: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21034；Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22661

Hazards SummarySubcutaneous LDLo (mouse) = 80 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Quinoline.

Hazard Classes and CategoriesSkin Irrit. 2 (91.2%)；Skin Sens. 1B (20.6%)；Eye Irrit. 2 (83.8%)；STOT SE 3 (66.2%)；Aquatic Chronic 2 (14.7%)

法規制情報

Regulatory Information · 2 件

Chemical: Quinoline, 4,7-dichloro-

Status: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21034；Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22661

安全データ

wgk: 3
tsca: TSCA listed
rtecs: VB4200000
hs_code: 29334910
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-22
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationQuinoline, 4,7-dichloro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4,7-Dichloroquinoline is used in the synthesis of hybrid aminoquinoline-triazine derivatives that show anti-microbial activity. In addition, it is used in the synthesis of novel oxazolidinones as anti -microbial agents showing efficacy against common bacterial strains. Chloroquinoline impurity.

一般的な説明Chloroquine Related Compound A is an impurity of chloroquine, which is a 9-aminoquinoline drug that effectively inhibits viral infections in humans.