3-フェニル-6-クロロピリダジン

3-Chloro-6-phenylpyridazine

HCID 88515CAS 20375-65-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Clc1ccc(-c2ccccc2)nn1
InChIKey: BUBRFWDEAVIFMV-UHFFFAOYSA-N
分子式: C10H7ClN2
平均分子量: 190.63 g/mol
単同位体質量: 190.0297759

名称と識別子

優先名称: 3-Chloro-6-phenylpyridazine
IUPAC: 3-chloro-6-phenylpyridazine
現地名: 3-フェニル-6-クロロピリダジン
英語名: 3-Chloro-6-phenylpyridazine
分子式: C10H7ClN2
分子量: 190.63

名称と別名

3-Chloro-6-phenylpyridazine20375-65-9DTXSID10174302EINECS 243-772-6NSC 28739RefChem:93484DTXCID3096793243-772-6Pyridazine, 3-chloro-6-phenyl-3-Phenyl-6-chloropyridazine3-Chloro-6-phenyl-pyridazineMFCD00075253

名称をさらに表示

3-フェニル-6-クロロピリダジン3-クロロ-6-フェニルピリダジン3-クロロ-6-フェニルピリダジン塩化物6-Phenyl-3-chloropyridazinePyridazine,3-chloro-6-phenyl-3-Chloro-6-phenylpyridazine97%3-Chloro-6-phenylpyridazine 97%JR-8838, 3-Chloro-6-phenylpyridazine, 97%3-CHLORO-6-PHENYLPYRIDAZINE ISO 9001：2015 REACH(6-Chloropyridazin-3-yl)benzene, 3-Chloro-6-phenyl-1,2-diazine

3-chloro-6-phenylpyridazin6-chloro-3-phenylpyridazine3-chloro-6-phenyl pyridazineMLS000780052NSC-28739AKOS005208478SMR0004202356-Phenyl-3-chloropyridazine; NSC 28739; 3-Phenyl-6-chloropyridazine; 6-Chloro-3-phenylpyridazine

データベース識別子

CAS: 20375-65-9
PubChem CID: 88515
DTXSID: DTXSID10174302
ChEMBL: CHEMBL1874651
UNII: 6R4KXE34TW
EC Number: 243-772-6
Nikkaji: J280.579K

物性

構造計算による物性

XLogP: 2.5
極性表面積: 25.8 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: 1
重原子数: 13
形式電荷: 0
複雑度: 157

実験および物理化学的性質

Solubility10.3 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 159 · 159-161 °C (lit.)
沸点: 375 · 375.0±22.0 °C(Predicted)
比重(密度): 1.245 · 1.245±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（少量）、メタノール（微量、加温）
外見: 個体
酸解離定数(Pka): 0.42 · 0.42±0.10(Predicted)
色: ライト・ブラウン
InChI: 1S/C10H7ClN2/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H
InChIKey: BUBRFWDEAVIFMV-UHFFFAOYSA-N
SMILES: Clc1ccc(nn1)-c2ccccc2
CAS データベース: 20375 · 20375-65-9(CAS DataBase Reference)

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: 2933998090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
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

応用分野 · 2 件

使用3-Chloro-6-phenylpyridazine may be used in the synthesis of 6-substituted phenyl-2-(3í-substituted phenylpyridazin-6í-yl)-2,3,4,5-tetrahydropyridazin-3-ones.

一般的な説明3-Chloro-6-phenylpyridazine is an heteroaromatic compound and is investigated by cyclic voltammetry and preparative scale electrolysis in the presence and absence of carbon dioxide. Fluorination of 3-chloro-6-phenylpyridazine with KF under solvent-free conditions in the presence of a phase transfer agent, with or without microwave irradiation is reported.